1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

C29H31N7O3 — CID 156855067

IUPAC1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2C)c2ccccc2C)n3CC)n1
InChIInChI=1S/C29H31N7O3/c1-6-35-17-30-28(34-35)33-25(37)20-16-23-24(31-26(20)39-5)32-27(36(23)7-2)29(38,21-14-10-8-12-18(21)3)22-15-11-9-13-19(22)4/h8-17,38H,6-7H2,1-5H3,(H,33,34,37)
InChIKeyQXHKCUORWJRHNO-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.22
Rot. Bonds8

About 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855067) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156855067
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2C)c2ccccc2C)n3CC)n1
InChIInChI=1S/C29H31N7O3/c1-6-35-17-30-28(34-35)33-25(37)20-16-23-24(31-26(20)39-5)32-27(36(23)7-2)29(38,21-14-10-8-12-18(21)3)22-15-11-9-13-19(22)4/h8-17,38H,6-7H2,1-5H3,(H,33,34,37)
InChIKeyQXHKCUORWJRHNO-UHFFFAOYSA-N
XLogP4.22
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 156855067) is 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2C)c2ccccc2C)n3CC)n1.
What is the InChIKey of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is QXHKCUORWJRHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-6-35-17-30-28(34-35)33-25(37)20-16-23-24(31-26(20)39-5)32-27(36(23)7-2)29(38,21-14-10-8-12-18(21)3)22-15-11-9-13-19(22)4/h8-17,38H,6-7H2,1-5H3,(H,33,34,37).
What are the key properties of 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[hydroxy-bis(2-methylphenyl)methyl]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156855067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).