3-chloro-4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-N-(2-dimethylaminoethyl)benzamide

HCID 68683058

Notes Reactions

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Basic information

Standard SMILES: CN(C)CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC2(CC2)C(=O)N3C)c(Cl)c1
InChIKey: NHOOBPQXAPVLFT-UHFFFAOYSA-N
Molecular formula: C26H34ClN7O2
Average molar mass: 512 g/mol

Names & identifiers

Preferred name: 3-chloro-4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-N-(2-dimethylaminoethyl)benzamide
IUPAC: 3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-[2-(dimethylamino)ethyl]benzamide

Names & synonyms

SCHEMBL3542042NHOOBPQXAPVLFT-UHFFFAOYSA-N3-chloro-4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepine]-2'-ylamino)-N-(2-dimethylaminoethyl)benzamide

Database identifiers

PubChem CID: 68683058

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 93.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 36
Formal charge: 0
Complexity: 803

Related reactions

2 records

New reaction record

HRID 213466As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 2234323As productuspto-grants-2010_05

Compound notes

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