3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide

C30H28N8O2 — CID 44533867

IUPAC3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc3c(c2)nc(-c2cnc(-c4ccccc4)[nH]2)n3CCc2cnc[nH]2)cc1
InChIInChI=1S/C30H28N8O2/c1-40-24-9-7-20(8-10-24)11-13-32-30(39)22-15-25-28(34-16-22)38(14-12-23-17-31-19-35-23)29(37-25)26-18-33-27(36-26)21-5-3-2-4-6-21/h2-10,15-19H,11-14H2,1H3,(H,31,35)(H,32,39)(H,33,36)
InChIKeySNDIROSYLBMCNQ-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.44
Rot. Bonds10

About 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide

3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 44533867) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID44533867
Molecular FormulaC30H28N8O2
Molecular Weight532.61 g/mol
Exact Mass532.23
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc3c(c2)nc(-c2cnc(-c4ccccc4)[nH]2)n3CCc2cnc[nH]2)cc1
InChIInChI=1S/C30H28N8O2/c1-40-24-9-7-20(8-10-24)11-13-32-30(39)22-15-25-28(34-16-22)38(14-12-23-17-31-19-35-23)29(37-25)26-18-33-27(36-26)21-5-3-2-4-6-21/h2-10,15-19H,11-14H2,1H3,(H,31,35)(H,32,39)(H,33,36)
InChIKeySNDIROSYLBMCNQ-UHFFFAOYSA-N
XLogP4.44
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide (CID 44533867) is 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide is COc1ccc(CCNC(=O)c2cnc3c(c2)nc(-c2cnc(-c4ccccc4)[nH]2)n3CCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is SNDIROSYLBMCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-40-24-9-7-20(8-10-24)11-13-32-30(39)22-15-25-28(34-16-22)38(14-12-23-17-31-19-35-23)29(37-25)26-18-33-27(36-26)21-5-3-2-4-6-21/h2-10,15-19H,11-14H2,1H3,(H,31,35)(H,32,39)(H,33,36).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide?
3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 44533867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).