N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide

C36H29N7O — CID 67891528

IUPACN-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide
SMILESC=C(NC(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ncc[nH]1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C36H29N7O/c1-23(27-15-16-30-31(20-27)42-34(41-30)32-21-28-9-5-6-10-29(28)22-39-32)40-33(35(44)43-36-37-17-18-38-36)19-24-11-13-26(14-12-24)25-7-3-2-4-8-25/h2-18,20-22,33,40H,1,19H2,(H,41,42)(H2,37,38,43,44)
InChIKeyOPEBWCORPNIWJQ-UHFFFAOYSA-N
MW575.68 g/mol
LogP6.98
Rot. Bonds9

About N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide

N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide (PubChem CID 67891528) has the molecular formula C36H29N7O and a molecular weight of 575.68 g/mol. Its IUPAC name is N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide
PubChem CID67891528
Molecular FormulaC36H29N7O
Molecular Weight575.68 g/mol
Exact Mass575.24
IUPAC NameN-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide
SMILESC=C(NC(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ncc[nH]1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C36H29N7O/c1-23(27-15-16-30-31(20-27)42-34(41-30)32-21-28-9-5-6-10-29(28)22-39-32)40-33(35(44)43-36-37-17-18-38-36)19-24-11-13-26(14-12-24)25-7-3-2-4-8-25/h2-18,20-22,33,40H,1,19H2,(H,41,42)(H2,37,38,43,44)
InChIKeyOPEBWCORPNIWJQ-UHFFFAOYSA-N
XLogP6.98
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide?
The IUPAC name of N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide (CID 67891528) is N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide.
What is the SMILES notation for N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide?
The canonical SMILES for N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide is C=C(NC(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ncc[nH]1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.
What is the InChIKey of N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide?
The InChIKey is OPEBWCORPNIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N7O/c1-23(27-15-16-30-31(20-27)42-34(41-30)32-21-28-9-5-6-10-29(28)22-39-32)40-33(35(44)43-36-37-17-18-38-36)19-24-11-13-26(14-12-24)25-7-3-2-4-8-25/h2-18,20-22,33,40H,1,19H2,(H,41,42)(H2,37,38,43,44).
What are the key properties of N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide?
N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide has a molecular weight of 575.68 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 67891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).