4-[(9-cyclopentyl-6,7,8,9-tetrahydro-5-methyl-6-oxospiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-2-yl)amino]-3-methylbenzoic acid

HCID 57635041

Basic information

Standard SMILES
Cc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C
InChIKey
ZJRHYOUQRQMTSX-UHFFFAOYSA-N
Molecular formula
C23H27N5O3
Average molar mass
421.5 g/mol

Names & identifiers

Preferred name
4-[(9-cyclopentyl-6,7,8,9-tetrahydro-5-methyl-6-oxospiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-2-yl)amino]-3-methylbenzoic acid
IUPAC
4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methylbenzoic acid

Names & synonyms

SCHEMBL4078274ZJRHYOUQRQMTSX-UHFFFAOYSA-N4-[(9-cyclopentyl-6,7,8,9-tetrahydro-5-methyl-6-oxospiro[5H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropan]-2-yl)amino]-3-methylbenzoic acid

Database identifiers

PubChem CID
57635041

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
98.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
7
Rotatable bonds
4
Heavy atoms
31

Related reactions

4 records

Linked notes

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