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

C38H34N6O2 — CID 122178615

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-1-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C38H34N6O2/c1-46-30-18-15-27(16-19-30)25-44-35(20-17-26-9-3-2-4-10-26)42-43-37(44)34(23-29-24-40-33-14-8-7-12-31(29)33)41-38(45)36-32-13-6-5-11-28(32)21-22-39-36/h2-16,18-19,21-22,24,34,40H,17,20,23,25H2,1H3,(H,41,45)/t34-/m1/s1
InChIKeyQORGDVRADYPKQZ-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-1-carboxamide

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-1-carboxamide (PubChem CID 122178615) 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-1-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-1-carboxamide
PubChem CID122178615
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-1-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C38H34N6O2/c1-46-30-18-15-27(16-19-30)25-44-35(20-17-26-9-3-2-4-10-26)42-43-37(44)34(23-29-24-40-33-14-8-7-12-31(29)33)41-38(45)36-32-13-6-5-11-28(32)21-22-39-36/h2-16,18-19,21-22,24,34,40H,17,20,23,25H2,1H3,(H,41,45)/t34-/m1/s1
InChIKeyQORGDVRADYPKQZ-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

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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-1-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-1-carboxamide (CID 122178615) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-1-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-1-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-1-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2nccc3ccccc23)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-1-carboxamide?
The InChIKey is QORGDVRADYPKQZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H34N6O2/c1-46-30-18-15-27(16-19-30)25-44-35(20-17-26-9-3-2-4-10-26)42-43-37(44)34(23-29-24-40-33-14-8-7-12-31(29)33)41-38(45)36-32-13-6-5-11-28(32)21-22-39-36/h2-16,18-19,21-22,24,34,40H,17,20,23,25H2,1H3,(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-1-carboxamide?
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]isoquinoline-1-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-1-carboxamide is sourced from PubChem (CID 122178615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).