(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C29H47ClN4O3 — CID 59201547

About (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 59201547) has the molecular formula C29H47ClN4O3 and a molecular weight of 535.17 g/mol. Its IUPAC name is (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 59201547
• Molecular Formula: C29H47ClN4O3
• Molecular Weight: 535.17 g/mol
• Exact Mass: 534.33
• IUPAC Name: (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CCCNC(=O)CCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
• InChI: InChI=1S/C29H47ClN4O3/c1-3-15-32-27(35)14-17-37-28(23-11-7-13-25(30)19-23)24-12-8-16-34(21-24)29(36)33-26(20-31-2)18-22-9-5-4-6-10-22/h7,11,13,19,22,24,26,28,31H,3-6,8-10,12,14-18,20-21H2,1-2H3,(H,32,35)(H,33,36)/t24-,26+,28+/m1/s1
• InChIKey: NSODOSBWJAIIDP-XDIPAPSNSA-N
• XLogP: 5.29
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.17
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 59201547) is (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CCCNC(=O)CCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1.

What is the InChIKey of (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is NSODOSBWJAIIDP-XDIPAPSNSA-N. The full InChI is InChI=1S/C29H47ClN4O3/c1-3-15-32-27(35)14-17-37-28(23-11-7-13-25(30)19-23)24-12-8-16-34(21-24)29(36)33-26(20-31-2)18-22-9-5-4-6-10-22/h7,11,13,19,22,24,26,28,31H,3-6,8-10,12,14-18,20-21H2,1-2H3,(H,32,35)(H,33,36)/t24-,26+,28+/m1/s1.

What are the key properties of (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 535.17 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 59201547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).