1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide

C36H43N5O3S — CID 140534144

IUPAC1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide
SMILESCC1CCc2cc(-c3nc4cc(C(=O)N(c5ccc6c(c5)CCC(C)N6C)S(C)(=O)=O)ccc4n3C3CCCCC3)ccc2N1
InChIInChI=1S/C36H43N5O3S/c1-23-10-12-25-20-27(14-17-31(25)37-23)35-38-32-22-28(15-18-34(32)40(35)29-8-6-5-7-9-29)36(42)41(45(4,43)44)30-16-19-33-26(21-30)13-11-24(2)39(33)3/h14-24,29,37H,5-13H2,1-4H3
InChIKeyUAZDGPRYLNVPCQ-UHFFFAOYSA-N
MW625.84 g/mol
LogP7.33
Rot. Bonds5

About 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide

1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide (PubChem CID 140534144) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide
PubChem CID140534144
Molecular FormulaC36H43N5O3S
Molecular Weight625.84 g/mol
Exact Mass625.31
IUPAC Name1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide
SMILESCC1CCc2cc(-c3nc4cc(C(=O)N(c5ccc6c(c5)CCC(C)N6C)S(C)(=O)=O)ccc4n3C3CCCCC3)ccc2N1
InChIInChI=1S/C36H43N5O3S/c1-23-10-12-25-20-27(14-17-31(25)37-23)35-38-32-22-28(15-18-34(32)40(35)29-8-6-5-7-9-29)36(42)41(45(4,43)44)30-16-19-33-26(21-30)13-11-24(2)39(33)3/h14-24,29,37H,5-13H2,1-4H3
InChIKeyUAZDGPRYLNVPCQ-UHFFFAOYSA-N
XLogP7.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide (CID 140534144) is 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide is CC1CCc2cc(-c3nc4cc(C(=O)N(c5ccc6c(c5)CCC(C)N6C)S(C)(=O)=O)ccc4n3C3CCCCC3)ccc2N1.
What is the InChIKey of 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide?
The InChIKey is UAZDGPRYLNVPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3S/c1-23-10-12-25-20-27(14-17-31(25)37-23)35-38-32-22-28(15-18-34(32)40(35)29-8-6-5-7-9-29)36(42)41(45(4,43)44)30-16-19-33-26(21-30)13-11-24(2)39(33)3/h14-24,29,37H,5-13H2,1-4H3.
What are the key properties of 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide?
1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide has a molecular weight of 625.84 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-(1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl)-N-methylsulfonyl-2-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 140534144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).