(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

C27H37N5O5 — CID 56856945

About (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 56856945) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 56856945
• Molecular Formula: C27H37N5O5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CN2C[C@@H](COc3ccc(C)nc3)C[C@@H](C(=O)NCCN3CCNC3=O)C2)cc1OC
• InChI: InChI=1S/C27H37N5O5/c1-19-4-6-23(14-30-19)37-18-21-12-22(26(33)28-8-10-32-11-9-29-27(32)34)17-31(16-21)15-20-5-7-24(35-2)25(13-20)36-3/h4-7,13-14,21-22H,8-12,15-18H2,1-3H3,(H,28,33)(H,29,34)/t21-,22+/m0/s1
• InChIKey: PVAPNIXLDNNTMB-FCHUYYIVSA-N
• XLogP: 2.07
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide (CID 56856945) is (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide is COc1ccc(CN2C[C@@H](COc3ccc(C)nc3)C[C@@H](C(=O)NCCN3CCNC3=O)C2)cc1OC.

What is the InChIKey of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is PVAPNIXLDNNTMB-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-19-4-6-23(14-30-19)37-18-21-12-22(26(33)28-8-10-32-11-9-29-27(32)34)17-31(16-21)15-20-5-7-24(35-2)25(13-20)36-3/h4-7,13-14,21-22H,8-12,15-18H2,1-3H3,(H,28,33)(H,29,34)/t21-,22+/m0/s1.

What are the key properties of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide?

(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 56856945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).