6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole

C32H42N4O2 — CID 162735807

IUPAC6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
SMILESCOc1ccc(-c2nc3c(C)cc(C4CCN(C5CC6(C5)CN(C5CCC5)C6)CC4)cc3n2C)cc1OC
InChIInChI=1S/C32H42N4O2/c1-21-14-24(15-27-30(21)33-31(34(27)2)23-8-9-28(37-3)29(16-23)38-4)22-10-12-35(13-11-22)26-17-32(18-26)19-36(20-32)25-6-5-7-25/h8-9,14-16,22,25-26H,5-7,10-13,17-20H2,1-4H3
InChIKeyLPDVANIWZQISTA-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.76
Rot. Bonds6

About 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole

6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole (PubChem CID 162735807) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole.

Molecular Properties

Compound Name6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
PubChem CID162735807
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
SMILESCOc1ccc(-c2nc3c(C)cc(C4CCN(C5CC6(C5)CN(C5CCC5)C6)CC4)cc3n2C)cc1OC
InChIInChI=1S/C32H42N4O2/c1-21-14-24(15-27-30(21)33-31(34(27)2)23-8-9-28(37-3)29(16-23)38-4)22-10-12-35(13-11-22)26-17-32(18-26)19-36(20-32)25-6-5-7-25/h8-9,14-16,22,25-26H,5-7,10-13,17-20H2,1-4H3
InChIKeyLPDVANIWZQISTA-UHFFFAOYSA-N
XLogP5.76
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole;tris(2,2,2-trifluoroacetic acid)
CID 174059218
6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
CID 175694919
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3-fluoro-4-methylsulfonylphenyl)-1,4-dimethylbenzimidazole
CID 162735930
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
CID 162736115
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine
CID 162735603
5-[1-(1-cyclohexylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-methyl-1H-indole
CID 134230502
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
CID 166980763
2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine
CID 82067974
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine
CID 143502114
1-cyclobutyl-4-(4-methylphenyl)piperidine
CID 118136109
6-[1,4-dimethyl-6-[(2R)-2-(2-methylpropyl)-1-piperidin-4-ylpiperidin-4-yl]benzimidazol-2-yl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine
CID 175694397
2-(3,4-dimethoxyphenyl)-5-(1-piperidin-4-ylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134230324

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
The IUPAC name of 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole (CID 162735807) is 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole.
What is the SMILES notation for 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
The canonical SMILES for 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole is COc1ccc(-c2nc3c(C)cc(C4CCN(C5CC6(C5)CN(C5CCC5)C6)CC4)cc3n2C)cc1OC.
What is the InChIKey of 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
The InChIKey is LPDVANIWZQISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-21-14-24(15-27-30(21)33-31(34(27)2)23-8-9-28(37-3)29(16-23)38-4)22-10-12-35(13-11-22)26-17-32(18-26)19-36(20-32)25-6-5-7-25/h8-9,14-16,22,25-26H,5-7,10-13,17-20H2,1-4H3.
What are the key properties of 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole has a molecular weight of 514.71 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-cyclobutyl-2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole is sourced from PubChem (CID 162735807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).