N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide

C35H40N6O3 — CID 59554607

About N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide

N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide (PubChem CID 59554607) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
• PubChem CID: 59554607
• Molecular Formula: C35H40N6O3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.32
• IUPAC Name: N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2)c(OC)c1
• InChI: InChI=1S/C35H40N6O3/c1-43-27-17-16-25(32(21-27)44-2)23-41-33(18-15-24-10-4-3-5-11-24)39-40-34(41)31(38-35(42)30-14-8-9-19-36-30)20-26-22-37-29-13-7-6-12-28(26)29/h3-7,10-13,16-17,21-22,30-31,36-37H,8-9,14-15,18-20,23H2,1-2H3,(H,38,42)/t30?,31-/m1/s1
• InChIKey: LTZQHKKUJQVOBT-NLIBRCFJSA-N
• XLogP: 5.15
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide (CID 59554607) is N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2)c(OC)c1.

What is the InChIKey of N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?

The InChIKey is LTZQHKKUJQVOBT-NLIBRCFJSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-43-27-17-16-25(32(21-27)44-2)23-41-33(18-15-24-10-4-3-5-11-24)39-40-34(41)31(38-35(42)30-14-8-9-19-36-30)20-26-22-37-29-13-7-6-12-28(26)29/h3-7,10-13,16-17,21-22,30-31,36-37H,8-9,14-15,18-20,23H2,1-2H3,(H,38,42)/t30?,31-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?

N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 59554607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).