4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide

C39H46N4O5 — CID 146779405

About 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide (PubChem CID 146779405) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
• PubChem CID: 146779405
• Molecular Formula: C39H46N4O5
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.35
• IUPAC Name: 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
• SMILES: Cc1cc(C(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(c2)OC(=O)C3)cc1
• InChI: InChI=1S/C39H46N4O5/c1-24-18-30(38(46)42-32-14-16-41-17-15-32)11-13-34(24)27-6-2-25(3-7-27)19-31(20-35(44)28-8-4-26(23-40)5-9-28)39(47)43-33-12-10-29-21-37(45)48-36(29)22-33/h2-3,6-7,10-13,18,22,26,28,31-32,41H,4-5,8-9,14-17,19-21,23,40H2,1H3,(H,42,46)(H,43,47)/t26?,28?,31-/m1/s1
• InChIKey: RTJGYIVGDBJLJN-QBDWVEDRSA-N
• XLogP: 5.13
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide?

The IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide (CID 146779405) is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide.

What is the SMILES notation for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide?

The canonical SMILES for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide is Cc1cc(C(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(c2)OC(=O)C3)cc1.

What is the InChIKey of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide?

The InChIKey is RTJGYIVGDBJLJN-QBDWVEDRSA-N. The full InChI is InChI=1S/C39H46N4O5/c1-24-18-30(38(46)42-32-14-16-41-17-15-32)11-13-34(24)27-6-2-25(3-7-27)19-31(20-35(44)28-8-4-26(23-40)5-9-28)39(47)43-33-12-10-29-21-37(45)48-36(29)22-33/h2-3,6-7,10-13,18,22,26,28,31-32,41H,4-5,8-9,14-17,19-21,23,40H2,1H3,(H,42,46)(H,43,47)/t26?,28?,31-/m1/s1.

What are the key properties of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide?

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide has a molecular weight of 650.82 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 146779405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).