cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate

C34H50N4O3 — CID 138642708

About cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate

cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate (PubChem CID 138642708) has the molecular formula C34H50N4O3 and a molecular weight of 562.80 g/mol. Its IUPAC name is cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate.

Molecular Properties

• Compound Name: cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate
• PubChem CID: 138642708
• Molecular Formula: C34H50N4O3
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.39
• IUPAC Name: cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate
• SMILES: C/C=C(\C=C(\C)C(C)=O)c1nc2cc(CNC(CC(C)C)C(=O)OC3CCCC3)ccc2n1CC1CCN(C)CC1
• InChI: InChI=1S/C34H50N4O3/c1-7-28(19-24(4)25(5)39)33-36-30-20-27(12-13-32(30)38(33)22-26-14-16-37(6)17-15-26)21-35-31(18-23(2)3)34(40)41-29-10-8-9-11-29/h7,12-13,19-20,23,26,29,31,35H,8-11,14-18,21-22H2,1-6H3/b24-19-,28-7+
• InChIKey: BZCLHABDVRDHKS-GDCGYGAISA-N
• XLogP: 6.31
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate?

The IUPAC name of cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate (CID 138642708) is cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate.

What is the SMILES notation for cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate?

The canonical SMILES for cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate is C/C=C(\C=C(\C)C(C)=O)c1nc2cc(CNC(CC(C)C)C(=O)OC3CCCC3)ccc2n1CC1CCN(C)CC1.

What is the InChIKey of cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate?

The InChIKey is BZCLHABDVRDHKS-GDCGYGAISA-N. The full InChI is InChI=1S/C34H50N4O3/c1-7-28(19-24(4)25(5)39)33-36-30-20-27(12-13-32(30)38(33)22-26-14-16-37(6)17-15-26)21-35-31(18-23(2)3)34(40)41-29-10-8-9-11-29/h7,12-13,19-20,23,26,29,31,35H,8-11,14-18,21-22H2,1-6H3/b24-19-,28-7+.

What are the key properties of cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate?

cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate has a molecular weight of 562.80 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate is sourced from PubChem (CID 138642708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).