4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C34H43N7O3 — CID 42601362

IUPAC4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN1C(=O)CC(c2ccccc2)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIInChI=1S/C34H43N7O3/c1-4-40-29-22-35-34(37-27-15-14-24(20-30(27)44-3)33(43)36-25-16-18-39(2)19-17-25)38-32(29)41(26-12-8-9-13-26)28(21-31(40)42)23-10-6-5-7-11-23/h5-7,10-11,14-15,20,22,25-26,28H,4,8-9,12-13,16-19,21H2,1-3H3,(H,36,43)(H,35,37,38)
InChIKeyIJVJTMNJBNMDDU-UHFFFAOYSA-N
MW597.76 g/mol
LogP5.30
Rot. Bonds8

About 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 42601362) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID42601362
Molecular FormulaC34H43N7O3
Molecular Weight597.76 g/mol
Exact Mass597.34
IUPAC Name4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN1C(=O)CC(c2ccccc2)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIInChI=1S/C34H43N7O3/c1-4-40-29-22-35-34(37-27-15-14-24(20-30(27)44-3)33(43)36-25-16-18-39(2)19-17-25)38-32(29)41(26-12-8-9-13-26)28(21-31(40)42)23-10-6-5-7-11-23/h5-7,10-11,14-15,20,22,25-26,28H,4,8-9,12-13,16-19,21H2,1-3H3,(H,36,43)(H,35,37,38)
InChIKeyIJVJTMNJBNMDDU-UHFFFAOYSA-N
XLogP5.30
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 42601362) is 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CCN1C(=O)CC(c2ccccc2)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21.
What is the InChIKey of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is IJVJTMNJBNMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-4-40-29-22-35-34(37-27-15-14-24(20-30(27)44-3)33(43)36-25-16-18-39(2)19-17-25)38-32(29)41(26-12-8-9-13-26)28(21-31(40)42)23-10-6-5-7-11-23/h5-7,10-11,14-15,20,22,25-26,28H,4,8-9,12-13,16-19,21H2,1-3H3,(H,36,43)(H,35,37,38).
What are the key properties of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 597.76 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 42601362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).