6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole

C30H40N4O2 — CID 175694919

IUPAC6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
SMILESCOc1ccc(-c2nc3c(C)cc(C4CCN(C5CCNCC5)[C@@H](C5CC5)C4)cc3n2C)cc1OC
InChIInChI=1S/C30H40N4O2/c1-19-15-23(21-11-14-34(24-9-12-31-13-10-24)25(16-21)20-5-6-20)17-26-29(19)32-30(33(26)2)22-7-8-27(35-3)28(18-22)36-4/h7-8,15,17-18,20-21,24-25,31H,5-6,9-14,16H2,1-4H3/t21?,25-/m1/s1
InChIKeyRJXQEDLWCFLVBQ-UIDYPRJRSA-N
MW488.68 g/mol
LogP5.28
Rot. Bonds6

About 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole

6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole (PubChem CID 175694919) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole.

Molecular Properties

Compound Name6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
PubChem CID175694919
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole
SMILESCOc1ccc(-c2nc3c(C)cc(C4CCN(C5CCNCC5)[C@@H](C5CC5)C4)cc3n2C)cc1OC
InChIInChI=1S/C30H40N4O2/c1-19-15-23(21-11-14-34(24-9-12-31-13-10-24)25(16-21)20-5-6-20)17-26-29(19)32-30(33(26)2)22-7-8-27(35-3)28(18-22)36-4/h7-8,15,17-18,20-21,24-25,31H,5-6,9-14,16H2,1-4H3/t21?,25-/m1/s1
InChIKeyRJXQEDLWCFLVBQ-UIDYPRJRSA-N
XLogP5.28
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
The IUPAC name of 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole (CID 175694919) is 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole.
What is the SMILES notation for 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
The canonical SMILES for 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole is COc1ccc(-c2nc3c(C)cc(C4CCN(C5CCNCC5)[C@@H](C5CC5)C4)cc3n2C)cc1OC.
What is the InChIKey of 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
The InChIKey is RJXQEDLWCFLVBQ-UIDYPRJRSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-19-15-23(21-11-14-34(24-9-12-31-13-10-24)25(16-21)20-5-6-20)17-26-29(19)32-30(33(26)2)22-7-8-27(35-3)28(18-22)36-4/h7-8,15,17-18,20-21,24-25,31H,5-6,9-14,16H2,1-4H3/t21?,25-/m1/s1.
What are the key properties of 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole?
6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole has a molecular weight of 488.68 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-cyclopropyl-1-piperidin-4-ylpiperidin-4-yl]-2-(3,4-dimethoxyphenyl)-1,4-dimethylbenzimidazole is sourced from PubChem (CID 175694919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).