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

C38H34N6O2 — CID 122178616

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc3ccccc3cn2)cc1
InChIInChI=1S/C38H34N6O2/c1-46-31-18-15-27(16-19-31)25-44-36(20-17-26-9-3-2-4-10-26)42-43-37(44)34(22-30-24-39-33-14-8-7-13-32(30)33)41-38(45)35-21-28-11-5-6-12-29(28)23-40-35/h2-16,18-19,21,23-24,34,39H,17,20,22,25H2,1H3,(H,41,45)/t34-/m1/s1
InChIKeyKBXWOBGGKRASMV-UUWRZZSWSA-N
MW606.73 g/mol
LogP6.86
Rot. Bonds11

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

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide (PubChem CID 122178616) has the molecular formula C38H34N6O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide
PubChem CID122178616
Molecular FormulaC38H34N6O2
Molecular Weight606.73 g/mol
Exact Mass606.27
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc3ccccc3cn2)cc1
InChIInChI=1S/C38H34N6O2/c1-46-31-18-15-27(16-19-31)25-44-36(20-17-26-9-3-2-4-10-26)42-43-37(44)34(22-30-24-39-33-14-8-7-13-32(30)33)41-38(45)35-21-28-11-5-6-12-29(28)23-40-35/h2-16,18-19,21,23-24,34,39H,17,20,22,25H2,1H3,(H,41,45)/t34-/m1/s1
InChIKeyKBXWOBGGKRASMV-UUWRZZSWSA-N
XLogP6.86
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-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)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide (CID 122178616) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc3ccccc3cn2)cc1.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide?
The InChIKey is KBXWOBGGKRASMV-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H34N6O2/c1-46-31-18-15-27(16-19-31)25-44-36(20-17-26-9-3-2-4-10-26)42-43-37(44)34(22-30-24-39-33-14-8-7-13-32(30)33)41-38(45)35-21-28-11-5-6-12-29(28)23-40-35/h2-16,18-19,21,23-24,34,39H,17,20,22,25H2,1H3,(H,41,45)/t34-/m1/s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 122178616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).