13-Hydroxy-9-(hydroxymethyl)-5,12-dimethyl-10,11-dioxo-1,2,3a,4,4a,6,7,9,10,11,13b,13c-dodecahydro-5H-4,6-methanobenzo(h)(1,3)oxazolo(3,2-a)pyrazino(3,2,1-de)(1,5)naphthyridine-7-carbonitrile
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Basic information
- CAS
82475-12-5- Standard SMILES
CC1=C(O)C2=C(C(=O)C1=O)C(CO)N1C(C#N)C3CC4C(C1C2N1CCOC41)N3C- InChIKey
PZYXVNVEFYXAKL-UHFFFAOYSA-N- Molecular formula
- C21H24N4O5
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 412.17466988
Names & identifiers
- Preferred name
- 13-Hydroxy-9-(hydroxymethyl)-5,12-dimethyl-10,11-dioxo-1,2,3a,4,4a,6,7,9,10,11,13b,13c-dodecahydro-5H-4,6-methanobenzo(h)(1,3)oxazolo(3,2-a)pyrazino(3,2,1-de)(1,5)naphthyridine-7-carbonitrile
- IUPAC
- 11-hydroxy-16-(hydroxymethyl)-12,20-dimethyl-13,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),11-diene-21-carbonitrile
- English name
- naphthocyanidine
- Molecular formula
- C21H24N4O5
- Molecular weight
- 412.444
Names & synonyms
DTXSID00100271013-Hydroxy-9-(hydroxymethyl)-5,12-dimethyl-10,11-dioxo-1,2,3a,4,4a,6,7,9,10,11,13b,13c-dodecahydro-5H-4,6-methanobenzo(h)(1,3)oxazolo(3,2-a)pyrazino(3,2,1-de)(1,5)naphthyridine-7-carbonitrile13-Hydroxy-9-(hydroxymethyl)-5,12-dimethyl-10,11-dioxo-1,2,3a,4,4a,6,7,9,10,11,13b,13c-dodecahydro-5H-4,6-methanobenzo[h][1,3]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-7-carbonitrileRefChem:1057476DTXCID201429641Naphthocyanidine82475-12-54,6-Methano-5H-benz(h)oxazolo(3,2-a)pyrazino(3,2,1-de)(1,5)naphthyridine-7-carbonitrile, 1,2,3a,4,4a,6,7,9,10,13,13b,13c-dodecahydro-11-hydroxy-9-(hydroxymethyl)-5,12-dimethyl-10,13-dioxo-BRN 53186914,6-Methano-5H-benz[h]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-7-carbonitrile, 1,2,3a,4,4a,6,7,9,10,13,13b,13c-dodecahydro-11-hydroxy-9-(hydroxymethyl)-5,12-dimethyl-10,13-dioxo-W4H32F7PB811-hydroxy-16-(hydroxymethyl)-12,20-dimethyl-13,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),11-diene-21-carbonitrile
Properties
Computed structural propertiesFilling in
- XLogP
- -1.7
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 995
Related reactions
0 records
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Compound notes
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