N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide

C27H28N4O3 — CID 139447595

IUPACN-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2nc3cc(C)ccc3n2C2CCC(O)CC2)ccn1
InChIInChI=1S/C27H28N4O3/c1-17-7-12-24-23(15-17)29-27(31(24)19-8-10-20(32)11-9-19)30-26(33)18-13-14-28-22(16-18)21-5-3-4-6-25(21)34-2/h3-7,12-16,19-20,32H,8-11H2,1-2H3,(H,29,30,33)
InChIKeyZQGGOPLGEZRTQT-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.14
Rot. Bonds5

About N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide

N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 139447595) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
PubChem CID139447595
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2nc3cc(C)ccc3n2C2CCC(O)CC2)ccn1
InChIInChI=1S/C27H28N4O3/c1-17-7-12-24-23(15-17)29-27(31(24)19-8-10-20(32)11-9-19)30-26(33)18-13-14-28-22(16-18)21-5-3-4-6-25(21)34-2/h3-7,12-16,19-20,32H,8-11H2,1-2H3,(H,29,30,33)
InChIKeyZQGGOPLGEZRTQT-UHFFFAOYSA-N
XLogP5.14
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide (CID 139447595) is N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide is COc1ccccc1-c1cc(C(=O)Nc2nc3cc(C)ccc3n2C2CCC(O)CC2)ccn1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is ZQGGOPLGEZRTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17-7-12-24-23(15-17)29-27(31(24)19-8-10-20(32)11-9-19)30-26(33)18-13-14-28-22(16-18)21-5-3-4-6-25(21)34-2/h3-7,12-16,19-20,32H,8-11H2,1-2H3,(H,29,30,33).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?
N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 139447595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).