(3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol

C32H40N2O5 — CID 92524691

About (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol

(3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol (PubChem CID 92524691) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol
• PubChem CID: 92524691
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol
• SMILES: COc1ccc(CC/N=C2\C[C@@H](c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C[C@@]2(C)O)cc1OC
• InChI: InChI=1S/C32H40N2O5/c1-32(35)22-34(18-16-24-12-14-28(37-3)30(20-24)39-5)26(25-9-7-6-8-10-25)21-31(32)33-17-15-23-11-13-27(36-2)29(19-23)38-4/h6-14,19-20,26,35H,15-18,21-22H2,1-5H3/b33-31+/t26-,32+/m0/s1
• InChIKey: TYHNYIKMAKFKGA-QEUAJMCASA-N
• XLogP: 5.15
• TPSA: 72.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol?

The IUPAC name of (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol (CID 92524691) is (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol.

What is the SMILES notation for (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol?

The canonical SMILES for (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol is COc1ccc(CC/N=C2\C[C@@H](c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C[C@@]2(C)O)cc1OC.

What is the InChIKey of (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol?

The InChIKey is TYHNYIKMAKFKGA-QEUAJMCASA-N. The full InChI is InChI=1S/C32H40N2O5/c1-32(35)22-34(18-16-24-12-14-28(37-3)30(20-24)39-5)26(25-9-7-6-8-10-25)21-31(32)33-17-15-23-11-13-27(36-2)29(19-23)38-4/h6-14,19-20,26,35H,15-18,21-22H2,1-5H3/b33-31+/t26-,32+/m0/s1.

What are the key properties of (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol?

(3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol has a molecular weight of 532.68 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol is sourced from PubChem (CID 92524691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).