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Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-(cyclohexylamino)-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate (ester)

HCID 102469404
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
18438-25-0
Standard SMILES
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC4CCCCC4)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey
GYYLOQIVQSFTMF-YDBSYXHISA-N
Molecular formula
C21H28N4O5
Average molar mass
416.5 g/mol
Monoisotopic mass
416.20597001

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-(cyclohexylamino)-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate (ester)
IUPAC
[(4S,6S,7R,8S)-11-(cyclohexylamino)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

Names & synonyms

18438-25-0Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-(cyclohexylamino)-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate (ester)

Database identifiers

CAS
18438-25-0
PubChem CID
102469404
Nikkaji
J2.432.142H

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
133 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
6
Heavy atoms
30
Formal charge
0
Complexity
890

Related reactions

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Compound notes

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