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

C37H41N7O3 — CID 23644736

IUPACN-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
SMILESCOc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2)c(OC)c1
InChIInChI=1S/C37H41N7O3/c1-46-27-16-14-25(34(20-27)47-2)23-44-35(17-15-24-21-39-30-11-5-3-9-28(24)30)42-43-36(44)33(41-37(45)32-13-7-8-18-38-32)19-26-22-40-31-12-6-4-10-29(26)31/h3-6,9-12,14,16,20-22,32-33,38-40H,7-8,13,15,17-19,23H2,1-2H3,(H,41,45)/t32?,33-/m1/s1
InChIKeyJPUIVPWHWCVOHQ-ZHZZGXISSA-N
MW631.78 g/mol
LogP5.63
Rot. Bonds12

About N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-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-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide (PubChem CID 23644736) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 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-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
PubChem CID23644736
Molecular FormulaC37H41N7O3
Molecular Weight631.78 g/mol
Exact Mass631.33
IUPAC NameN-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
SMILESCOc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2)c(OC)c1
InChIInChI=1S/C37H41N7O3/c1-46-27-16-14-25(34(20-27)47-2)23-44-35(17-15-24-21-39-30-11-5-3-9-28(24)30)42-43-36(44)33(41-37(45)32-13-7-8-18-38-32)19-26-22-40-31-12-6-4-10-29(26)31/h3-6,9-12,14,16,20-22,32-33,38-40H,7-8,13,15,17-19,23H2,1-2H3,(H,41,45)/t32?,33-/m1/s1
InChIKeyJPUIVPWHWCVOHQ-ZHZZGXISSA-N
XLogP5.63
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1H-indol-3-yl)ethyl]piperidine-2-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-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide (CID 23644736) is N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-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-(1H-indol-3-yl)ethyl]-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-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)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-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is JPUIVPWHWCVOHQ-ZHZZGXISSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-46-27-16-14-25(34(20-27)47-2)23-44-35(17-15-24-21-39-30-11-5-3-9-28(24)30)42-43-36(44)33(41-37(45)32-13-7-8-18-38-32)19-26-22-40-31-12-6-4-10-29(26)31/h3-6,9-12,14,16,20-22,32-33,38-40H,7-8,13,15,17-19,23H2,1-2H3,(H,41,45)/t32?,33-/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-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide?
N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 631.78 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 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-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 23644736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).