1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole

C30H42N4O2S — CID 162736164

IUPAC1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCc1c(C2CCN(C3CCN(CC(C)C)CC3)CC2)ccc2nc(-c3ccc(S(C)(=O)=O)cc3)n(C)c12
InChIInChI=1S/C30H42N4O2S/c1-21(2)20-33-16-14-25(15-17-33)34-18-12-23(13-19-34)27-10-11-28-29(22(27)3)32(4)30(31-28)24-6-8-26(9-7-24)37(5,35)36/h6-11,21,23,25H,12-20H2,1-5H3
InChIKeyIPGWNIRYWKRZEF-UHFFFAOYSA-N
MW522.76 g/mol
LogP5.25
Rot. Bonds6

About 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole

1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 162736164) has the molecular formula C30H42N4O2S and a molecular weight of 522.76 g/mol. Its IUPAC name is 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
PubChem CID162736164
Molecular FormulaC30H42N4O2S
Molecular Weight522.76 g/mol
Exact Mass522.30
IUPAC Name1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole
SMILESCc1c(C2CCN(C3CCN(CC(C)C)CC3)CC2)ccc2nc(-c3ccc(S(C)(=O)=O)cc3)n(C)c12
InChIInChI=1S/C30H42N4O2S/c1-21(2)20-33-16-14-25(15-17-33)34-18-12-23(13-19-34)27-10-11-28-29(22(27)3)32(4)30(31-28)24-6-8-26(9-7-24)37(5,35)36/h6-11,21,23,25H,12-20H2,1-5H3
InChIKeyIPGWNIRYWKRZEF-UHFFFAOYSA-N
XLogP5.25
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole (CID 162736164) is 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole is Cc1c(C2CCN(C3CCN(CC(C)C)CC3)CC2)ccc2nc(-c3ccc(S(C)(=O)=O)cc3)n(C)c12.
What is the InChIKey of 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is IPGWNIRYWKRZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2S/c1-21(2)20-33-16-14-25(15-17-33)34-18-12-23(13-19-34)27-10-11-28-29(22(27)3)32(4)30(31-28)24-6-8-26(9-7-24)37(5,35)36/h6-11,21,23,25H,12-20H2,1-5H3.
What are the key properties of 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole?
1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 522.76 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-6-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 162736164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).