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

C33H47N7O3 — CID 68683749

About 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

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 (PubChem CID 68683749) has the molecular formula C33H47N7O3 and a molecular weight of 589.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68683749
• Molecular Formula: C33H47N7O3
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.37
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)NCC(C)(C)CN2CCCC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC1(CC1)C(=O)N2C
• InChI: InChI=1S/C33H47N7O3/c1-32(2,21-39-16-8-9-17-39)20-35-29(41)23-12-13-25(27(18-23)43-4)36-31-34-19-26-28(37-31)40(24-10-6-5-7-11-24)22-33(14-15-33)30(42)38(26)3/h12-13,18-19,24H,5-11,14-17,20-22H2,1-4H3,(H,35,41)(H,34,36,37)
• InChIKey: MWBVOXSKNMAWBU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)NCC(C)(C)CN2CCCC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC1(CC1)C(=O)N2C.

What is the InChIKey of 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?

The InChIKey is MWBVOXSKNMAWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3/c1-32(2,21-39-16-8-9-17-39)20-35-29(41)23-12-13-25(27(18-23)43-4)36-31-34-19-26-28(37-31)40(24-10-6-5-7-11-24)22-33(14-15-33)30(42)38(26)3/h12-13,18-19,24H,5-11,14-17,20-22H2,1-4H3,(H,35,41)(H,34,36,37).

What are the key properties of 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?

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 has a molecular weight of 589.79 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68683749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).