(3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one

C30H47ClN2O2 — CID 58246760

About (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one

(3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one (PubChem CID 58246760) has the molecular formula C30H47ClN2O2 and a molecular weight of 503.17 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
• PubChem CID: 58246760
• Molecular Formula: C30H47ClN2O2
• Molecular Weight: 503.17 g/mol
• Exact Mass: 502.33
• IUPAC Name: (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCC2CC2)c2cccc(Cl)c2)C1)CC1CCCCC1
• InChI: InChI=1S/C30H47ClN2O2/c1-32-21-25(18-24-8-3-2-4-9-24)19-29(34)33-17-7-12-27(22-33)30(35,16-6-10-23-14-15-23)26-11-5-13-28(31)20-26/h5,11,13,20,23-25,27,32,35H,2-4,6-10,12,14-19,21-22H2,1H3/t25-,27-,30-/m1/s1
• InChIKey: DTNWUNNHFOXYIY-OGBYTVIASA-N
• XLogP: 6.54
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.17
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

The IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one (CID 58246760) is (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one.

What is the SMILES notation for (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

The canonical SMILES for (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCC2CC2)c2cccc(Cl)c2)C1)CC1CCCCC1.

What is the InChIKey of (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

The InChIKey is DTNWUNNHFOXYIY-OGBYTVIASA-N. The full InChI is InChI=1S/C30H47ClN2O2/c1-32-21-25(18-24-8-3-2-4-9-24)19-29(34)33-17-7-12-27(22-33)30(35,16-6-10-23-14-15-23)26-11-5-13-28(31)20-26/h5,11,13,20,23-25,27,32,35H,2-4,6-10,12,14-19,21-22H2,1H3/t25-,27-,30-/m1/s1.

What are the key properties of (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

(3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one has a molecular weight of 503.17 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).