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

C29H37N7O4 — CID 68682217

IUPAC7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC3(CC3)C(=O)N4C)c3c2OCO3)CC1
InChIInChI=1S/C29H37N7O4/c1-34-13-9-18(10-14-34)31-26(37)20-7-8-21(24-23(20)39-17-40-24)32-28-30-15-22-25(33-28)36(19-5-3-4-6-19)16-29(11-12-29)27(38)35(22)2/h7-8,15,18-19H,3-6,9-14,16-17H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyNTNNJVFGXKDAMK-UHFFFAOYSA-N
MW547.66 g/mol
LogP3.28
Rot. Bonds5

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

7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide (PubChem CID 68682217) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
PubChem CID68682217
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC Name7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC3(CC3)C(=O)N4C)c3c2OCO3)CC1
InChIInChI=1S/C29H37N7O4/c1-34-13-9-18(10-14-34)31-26(37)20-7-8-21(24-23(20)39-17-40-24)32-28-30-15-22-25(33-28)36(19-5-3-4-6-19)16-29(11-12-29)27(38)35(22)2/h7-8,15,18-19H,3-6,9-14,16-17H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeyNTNNJVFGXKDAMK-UHFFFAOYSA-N
XLogP3.28
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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-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-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
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
CID 25253527
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-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide
CID 143783250
N-(1-acetylpiperidin-4-yl)-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide
CID 143809850
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
7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide
CID 51038045
4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
CID 67354764
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 58154170
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

Frequently Asked Questions

What is the IUPAC name of 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide (CID 68682217) is 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide is CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC3(CC3)C(=O)N4C)c3c2OCO3)CC1.
What is the InChIKey of 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
The InChIKey is NTNNJVFGXKDAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-34-13-9-18(10-14-34)31-26(37)20-7-8-21(24-23(20)39-17-40-24)32-28-30-15-22-25(33-28)36(19-5-3-4-6-19)16-29(11-12-29)27(38)35(22)2/h7-8,15,18-19H,3-6,9-14,16-17H2,1-2H3,(H,31,37)(H,30,32,33).
What are the key properties of 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide?
7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 68682217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).