4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide

C33H47N7O3 — CID 58153902

IUPAC4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CC(C)(C)N(C)C(C)(C)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C
InChIInChI=1S/C33H47N7O3/c1-31(2)17-22(18-32(3,4)39(31)6)35-28(41)21-12-13-24(26(16-21)43-7)36-30-34-19-25-27(37-30)40(23-10-8-9-11-23)20-33(14-15-33)29(42)38(25)5/h12-13,16,19,22-23H,8-11,14-15,17-18,20H2,1-7H3,(H,35,41)(H,34,36,37)
InChIKeyDAUCRMZUYFYOIJ-UHFFFAOYSA-N
MW589.79 g/mol
LogP5.12
Rot. Bonds6

About 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide

4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide (PubChem CID 58153902) has the molecular formula C33H47N7O3 and a molecular weight of 589.79 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
PubChem CID58153902
Molecular FormulaC33H47N7O3
Molecular Weight589.79 g/mol
Exact Mass589.37
IUPAC Name4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CC(C)(C)N(C)C(C)(C)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C
InChIInChI=1S/C33H47N7O3/c1-31(2)17-22(18-32(3,4)39(31)6)35-28(41)21-12-13-24(26(16-21)43-7)36-30-34-19-25-27(37-30)40(23-10-8-9-11-23)20-33(14-15-33)29(42)38(25)5/h12-13,16,19,22-23H,8-11,14-15,17-18,20H2,1-7H3,(H,35,41)(H,34,36,37)
InChIKeyDAUCRMZUYFYOIJ-UHFFFAOYSA-N
XLogP5.12
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-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

Related Compounds

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 25003574
bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 159670193
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxycyclopentyl)-3-methoxybenzamide
CID 76653312
4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclobutane]-2-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 42640385
N-(azetidin-3-yl)-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25254000
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4H-pyridin-4-yl)benzamide
CID 25124328
N-(2-azaspiro[3.5]nonan-7-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 167462831
4-[(9-cyclohexyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-methoxybenzamide
CID 68683749
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide
CID 76674557
4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 25252912

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide (CID 58153902) is 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CC(C)(C)N(C)C(C)(C)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC1(CC1)C(=O)N2C.
What is the InChIKey of 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?
The InChIKey is DAUCRMZUYFYOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3/c1-31(2)17-22(18-32(3,4)39(31)6)35-28(41)21-12-13-24(26(16-21)43-7)36-30-34-19-25-27(37-30)40(23-10-8-9-11-23)20-33(14-15-33)29(42)38(25)5/h12-13,16,19,22-23H,8-11,14-15,17-18,20H2,1-7H3,(H,35,41)(H,34,36,37).
What are the key properties of 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide?
4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide has a molecular weight of 589.79 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58153902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).