6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one

C30H42N6O — CID 155272818

IUPAC6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one
SMILESCCCN(CCC)C1CCC(n2c(=O)[nH]c3cc(-c4cn5ncnc5c(C)c4C)c(C(C)C)cc32)CC1
InChIInChI=1S/C30H42N6O/c1-7-13-34(14-8-2)22-9-11-23(12-10-22)36-28-16-24(19(3)4)25(15-27(28)33-30(36)37)26-17-35-29(31-18-32-35)21(6)20(26)5/h15-19,22-23H,7-14H2,1-6H3,(H,33,37)
InChIKeyCAKMGBRWHQBYLK-UHFFFAOYSA-N
MW502.71 g/mol
LogP6.39
Rot. Bonds8

About 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one

6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 155272818) has the molecular formula C30H42N6O and a molecular weight of 502.71 g/mol. Its IUPAC name is 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one
PubChem CID155272818
Molecular FormulaC30H42N6O
Molecular Weight502.71 g/mol
Exact Mass502.34
IUPAC Name6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one
SMILESCCCN(CCC)C1CCC(n2c(=O)[nH]c3cc(-c4cn5ncnc5c(C)c4C)c(C(C)C)cc32)CC1
InChIInChI=1S/C30H42N6O/c1-7-13-34(14-8-2)22-9-11-23(12-10-22)36-28-16-24(19(3)4)25(15-27(28)33-30(36)37)26-17-35-29(31-18-32-35)21(6)20(26)5/h15-19,22-23H,7-14H2,1-6H3,(H,33,37)
InChIKeyCAKMGBRWHQBYLK-UHFFFAOYSA-N
XLogP6.39
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one (CID 155272818) is 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one is CCCN(CCC)C1CCC(n2c(=O)[nH]c3cc(-c4cn5ncnc5c(C)c4C)c(C(C)C)cc32)CC1.
What is the InChIKey of 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is CAKMGBRWHQBYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O/c1-7-13-34(14-8-2)22-9-11-23(12-10-22)36-28-16-24(19(3)4)25(15-27(28)33-30(36)37)26-17-35-29(31-18-32-35)21(6)20(26)5/h15-19,22-23H,7-14H2,1-6H3,(H,33,37).
What are the key properties of 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one?
6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 502.71 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(dipropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 155272818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).