N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

C41H54F2N12O6 — CID 174041619

About N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide

N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide (PubChem CID 174041619) has the molecular formula C41H54F2N12O6 and a molecular weight of 848.96 g/mol. Its IUPAC name is N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
• PubChem CID: 174041619
• Molecular Formula: C41H54F2N12O6
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.43
• IUPAC Name: N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(=O)CCN3CCN(C(=CN)/C=N/C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C41H54F2N12O6/c1-51-32-24-46-40(50-36(32)55(28-5-3-4-6-28)25-41(42,43)39(51)60)48-30-8-7-26(21-33(30)61-2)37(58)47-27-11-15-54(16-12-27)35(57)13-14-52-17-19-53(20-18-52)29(22-44)23-45-31-9-10-34(56)49-38(31)59/h7-8,21-24,27-28,31H,3-6,9-20,25,44H2,1-2H3,(H,47,58)(H,46,48,50)(H,49,56,59)/b29-22?,45-23+
• InChIKey: SWWAUHSXQXYCSP-OSPYEPNWSA-N
• XLogP: 1.99
• TPSA: 211.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

The IUPAC name of N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-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 174041619) is N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide.

What is the SMILES notation for N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

The canonical SMILES for N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide is COc1cc(C(=O)NC2CCN(C(=O)CCN3CCN(C(=CN)/C=N/C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

The InChIKey is SWWAUHSXQXYCSP-OSPYEPNWSA-N. The full InChI is InChI=1S/C41H54F2N12O6/c1-51-32-24-46-40(50-36(32)55(28-5-3-4-6-28)25-41(42,43)39(51)60)48-30-8-7-26(21-33(30)61-2)37(58)47-27-11-15-54(16-12-27)35(57)13-14-52-17-19-53(20-18-52)29(22-44)23-45-31-9-10-34(56)49-38(31)59/h7-8,21-24,27-28,31H,3-6,9-20,25,44H2,1-2H3,(H,47,58)(H,46,48,50)(H,49,56,59)/b29-22?,45-23+.

What are the key properties of N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide?

N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide has a molecular weight of 848.96 g/mol, XLogP of 1.99, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-[1-amino-3-(2,6-dioxopiperidin-3-yl)iminoprop-1-en-2-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide is sourced from PubChem (CID 174041619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).