Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-(1-aziridinyl)-1,5-dimethyl-8a-hydroxy-8-(hydroxymethyl)-, 8-carbamate

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Basic information

CAS: 13164-89-1
Standard SMILES: CC1=C(N2CC2)C(=O)C2=C(C1=O)N1C[C@H]3[C@H](N3C)[C@]1(O)[C@@H]2COC(N)=O
InChIKey: RPCXKWKNOYTMEO-JZWICRQDSA-N
Molecular formula: C17H20N4O5
Average molar mass: 360.4 g/mol
Monoisotopic mass: 360.14336975

Names & identifiers

Preferred name: Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-(1-aziridinyl)-1,5-dimethyl-8a-hydroxy-8-(hydroxymethyl)-, 8-carbamate
IUPAC: [(4S,6S,7R,8S)-11-(aziridin-1-yl)-7-hydroxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

Names & synonyms

4206-89-7Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-(1-aziridinyl)-1,5-dimethyl-8a-hydroxy-8-(hydroxymethyl)-, 8-carbamateDTXSID40927303[(1aS,8S,8aR,8bS)-6-(Aziridin-1-yl)-8a-hydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate[6-(Aziridin-1-yl)-8a-hydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate13164-89-1

Database identifiers

CAS: 13164-89-1、4206-89-7
PubChem CID: 199453
DTXSID: DTXSID40927303

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 116 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 844

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Compound notes

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