(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide

C29H35N3O5 — CID 56856511

About (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide

(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide (PubChem CID 56856511) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
• PubChem CID: 56856511
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@@H]2C[C@H](COc3ccc(C)nc3)CN(Cc3ccc(O)cc3)C2)cc1OC
• InChI: InChI=1S/C29H35N3O5/c1-20-4-10-26(15-30-20)37-19-23-12-24(18-32(17-23)16-21-5-8-25(33)9-6-21)29(34)31-14-22-7-11-27(35-2)28(13-22)36-3/h4-11,13,15,23-24,33H,12,14,16-19H2,1-3H3,(H,31,34)/t23-,24+/m0/s1
• InChIKey: JHQZXUSDIRQRFY-BJKOFHAPSA-N
• XLogP: 3.95
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide (CID 56856511) is (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2C[C@H](COc3ccc(C)nc3)CN(Cc3ccc(O)cc3)C2)cc1OC.

What is the InChIKey of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?

The InChIKey is JHQZXUSDIRQRFY-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-20-4-10-26(15-30-20)37-19-23-12-24(18-32(17-23)16-21-5-8-25(33)9-6-21)29(34)31-14-22-7-11-27(35-2)28(13-22)36-3/h4-11,13,15,23-24,33H,12,14,16-19H2,1-3H3,(H,31,34)/t23-,24+/m0/s1.

What are the key properties of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide?

(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide is sourced from PubChem (CID 56856511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).