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

C38H42N6O3 — CID 59636792

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

N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 59636792) has the molecular formula C38H42N6O3 and a molecular weight of 630.79 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 59636792
• Molecular Formula: C38H42N6O3
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.33
• IUPAC Name: N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](CC2=CCc3ccccc32)NC(=O)C2CCCNC2)c(OC)c1
• InChI: InChI=1S/C38H42N6O3/c1-46-30-17-15-29(35(21-30)47-2)24-44-36(18-16-27-23-40-33-12-6-5-11-32(27)33)42-43-37(44)34(41-38(45)28-9-7-19-39-22-28)20-26-14-13-25-8-3-4-10-31(25)26/h3-6,8,10-12,14-15,17,21,23,28,34,39-40H,7,9,13,16,18-20,22,24H2,1-2H3,(H,41,45)/t28?,34-/m1/s1
• InChIKey: HLMYWERKKLAOKF-UEQQQCIWSA-N
• XLogP: 5.80
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	5.80
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-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide (CID 59636792) is N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](CC2=CCc3ccccc32)NC(=O)C2CCCNC2)c(OC)c1.

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

The InChIKey is HLMYWERKKLAOKF-UEQQQCIWSA-N. The full InChI is InChI=1S/C38H42N6O3/c1-46-30-17-15-29(35(21-30)47-2)24-44-36(18-16-27-23-40-33-12-6-5-11-32(27)33)42-43-37(44)34(41-38(45)28-9-7-19-39-22-28)20-26-14-13-25-8-3-4-10-31(25)26/h3-6,8,10-12,14-15,17,21,23,28,34,39-40H,7,9,13,16,18-20,22,24H2,1-2H3,(H,41,45)/t28?,34-/m1/s1.

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

N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 5.80, 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-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(3H-inden-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 59636792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).