Basic information
- CAS
1401033-87-1- Standard SMILES
CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)C(=O)O)C5)nc32)CC1- InChIKey
JQNUCFXJVXYPNW-UHFFFAOYSA-N- Molecular formula
- C26H27N7O3
- Average molar mass
- 485.5 g/mol
- Monoisotopic mass
- 485.21753775
Names & identifiers
- Preferred name
- 1,6-Naphthyridine-6(5H)-acetic acid, 7,8-dihydro-2-[[9-(trans-4-methylcyclohexyl)-9H-pyrido[4a(2),3a(2):4,5]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-I+/--oxo-
- IUPAC
- 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid
Names & synonyms
CHEMBL3680383SCHEMBL12540278SCHEMBL12540282BDBM112465DTXSID901100789US8623885, 61,6-Naphthyridine-6(5H)-acetic acid, 7,8-dihydro-2-[[9-(trans-4-methylcyclohexyl)-9H-pyrido[4a(2),3a(2):4,5]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-I+/--oxo-1401033-87-1
Database identifiers
- CAS
1401033-87-1- PubChem CID
- 66548890
- DTXSID
DTXSID901100789- ChEMBL
CHEMBL3680383
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 821
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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