N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide

C30H26N6O2 — CID 23575320

IUPACN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
SMILESCOc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)C(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H26N6O2/c1-38-26-13-10-22(11-14-26)16-17-35(30(37)28-15-12-25-4-2-3-5-27(25)33-28)20-29-34-32-21-36(29)19-24-8-6-23(18-31)7-9-24/h2-15,21H,16-17,19-20H2,1H3
InChIKeyYZPAXNOIBXSUQJ-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.64
Rot. Bonds9

About N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide

N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide (PubChem CID 23575320) has the molecular formula C30H26N6O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
PubChem CID23575320
Molecular FormulaC30H26N6O2
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC NameN-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
SMILESCOc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)C(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H26N6O2/c1-38-26-13-10-22(11-14-26)16-17-35(30(37)28-15-12-25-4-2-3-5-27(25)33-28)20-29-34-32-21-36(29)19-24-8-6-23(18-31)7-9-24/h2-15,21H,16-17,19-20H2,1H3
InChIKeyYZPAXNOIBXSUQJ-UHFFFAOYSA-N
XLogP4.64
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-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-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide?
The IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide (CID 23575320) is N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide is COc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)C(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide?
The InChIKey is YZPAXNOIBXSUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2/c1-38-26-13-10-22(11-14-26)16-17-35(30(37)28-15-12-25-4-2-3-5-27(25)33-28)20-29-34-32-21-36(29)19-24-8-6-23(18-31)7-9-24/h2-15,21H,16-17,19-20H2,1H3.
What are the key properties of N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide?
N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 23575320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).