3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol

C30H42N4O3S — CID 169061313

IUPAC3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
SMILESCc1cc(C2CCN(C3CCCN(CCCO)CC3)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C30H42N4O3S/c1-22-20-25(23-11-17-34(18-12-23)26-6-4-14-33(16-13-26)15-5-19-35)21-28-29(22)31-30(32(28)2)24-7-9-27(10-8-24)38(3,36)37/h7-10,20-21,23,26,35H,4-6,11-19H2,1-3H3
InChIKeyZSMIJZUMGLFLHW-UHFFFAOYSA-N
MW538.76 g/mol
LogP4.37
Rot. Bonds7

About 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol

3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol (PubChem CID 169061313) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
PubChem CID169061313
Molecular FormulaC30H42N4O3S
Molecular Weight538.76 g/mol
Exact Mass538.30
IUPAC Name3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
SMILESCc1cc(C2CCN(C3CCCN(CCCO)CC3)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C30H42N4O3S/c1-22-20-25(23-11-17-34(18-12-23)26-6-4-14-33(16-13-26)15-5-19-35)21-28-29(22)31-30(32(28)2)24-7-9-27(10-8-24)38(3,36)37/h7-10,20-21,23,26,35H,4-6,11-19H2,1-3H3
InChIKeyZSMIJZUMGLFLHW-UHFFFAOYSA-N
XLogP4.37
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol (CID 169061313) is 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol is Cc1cc(C2CCN(C3CCCN(CCCO)CC3)CC2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol?
The InChIKey is ZSMIJZUMGLFLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-22-20-25(23-11-17-34(18-12-23)26-6-4-14-33(16-13-26)15-5-19-35)21-28-29(22)31-30(32(28)2)24-7-9-27(10-8-24)38(3,36)37/h7-10,20-21,23,26,35H,4-6,11-19H2,1-3H3.
What are the key properties of 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol?
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol has a molecular weight of 538.76 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol is sourced from PubChem (CID 169061313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).