3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide

C41H51N7O3 — CID 147932515

About 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide

3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 147932515) has the molecular formula C41H51N7O3 and a molecular weight of 689.91 g/mol. Its IUPAC name is 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 147932515
• Molecular Formula: C41H51N7O3
• Molecular Weight: 689.91 g/mol
• Exact Mass: 689.41
• IUPAC Name: 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: Cc1cc(C(=O)NC2CCN(C)CC2)cc(-c2ccc(C[C@H](CC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(C4=NCN=N4)cc3)cc2)c1C
• InChI: InChI=1S/C41H51N7O3/c1-26-20-33(40(50)46-36-16-18-48(3)19-17-36)22-37(27(26)2)30-8-4-28(5-9-30)21-34(23-38(49)31-10-6-29(24-42)7-11-31)41(51)45-35-14-12-32(13-15-35)39-43-25-44-47-39/h4-5,8-9,12-15,20,22,29,31,34,36H,6-7,10-11,16-19,21,23-25,42H2,1-3H3,(H,45,51)(H,46,50)/t29?,31?,34-/m1/s1
• InChIKey: IKDNMYKZVKNPPR-KECVWURZSA-N
• XLogP: 6.49
• TPSA: 141.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.91
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide (CID 147932515) is 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(C(=O)NC2CCN(C)CC2)cc(-c2ccc(C[C@H](CC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(C4=NCN=N4)cc3)cc2)c1C.

What is the InChIKey of 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is IKDNMYKZVKNPPR-KECVWURZSA-N. The full InChI is InChI=1S/C41H51N7O3/c1-26-20-33(40(50)46-36-16-18-48(3)19-17-36)22-37(27(26)2)30-8-4-28(5-9-30)21-34(23-38(49)31-10-6-29(24-42)7-11-31)41(51)45-35-14-12-32(13-15-35)39-43-25-44-47-39/h4-5,8-9,12-15,20,22,29,31,34,36H,6-7,10-11,16-19,21,23-25,42H2,1-3H3,(H,45,51)(H,46,50)/t29?,31?,34-/m1/s1.

What are the key properties of 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide?

3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 689.91 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-4,5-dimethyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 147932515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).