Caulibugulone A

HCID 2595

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Basic information

CAS: 662167-15-9
Standard SMILES: CNC1=CC(=O)c2ccncc2C1=O
InChIKey: PETJKYHAQBWMDY-UHFFFAOYSA-N
Molecular formula: C10H8N2O2
Average molar mass: 188.18 g/mol
Monoisotopic mass: 188.0585775

Overview

from marine bryozoan Caulibugula intermis; structure in first source

Names & identifiers

Preferred name: Caulibugulone A
IUPAC: 7-(methylamino)isoquinoline-5,8-dione

Names & synonyms

Caulibugulone A662167-15-9RefChem:1240287-(methylamino)isoquinoline-5,8-dioneCailbugulone AUPCMLD00WCaulibugA:001CHEMBL480286SCHEMBL2555738DTXSID50274375NSC731583NSC-731583

Database identifiers

CAS: 662167-15-9
PubChem CID: 2595
DTXSID: DTXSID50274375
ChEMBL: CHEMBL480286
Nikkaji: J2.007.136B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 59.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 309

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Compound notes

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