6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

C20H22N6O — CID 155143219

IUPAC6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESCOc1ccc2nc(N3CCCC(N)C3)n(Cc3ccc(C#N)cn3)c2c1
InChIInChI=1S/C20H22N6O/c1-27-17-6-7-18-19(9-17)26(13-16-5-4-14(10-21)11-23-16)20(24-18)25-8-2-3-15(22)12-25/h4-7,9,11,15H,2-3,8,12-13,22H2,1H3
InChIKeyCPTBYZAYRBSQRO-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.29
Rot. Bonds4

About 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 155143219) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID155143219
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESCOc1ccc2nc(N3CCCC(N)C3)n(Cc3ccc(C#N)cn3)c2c1
InChIInChI=1S/C20H22N6O/c1-27-17-6-7-18-19(9-17)26(13-16-5-4-14(10-21)11-23-16)20(24-18)25-8-2-3-15(22)12-25/h4-7,9,11,15H,2-3,8,12-13,22H2,1H3
InChIKeyCPTBYZAYRBSQRO-UHFFFAOYSA-N
XLogP2.29
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (CID 155143219) is 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is COc1ccc2nc(N3CCCC(N)C3)n(Cc3ccc(C#N)cn3)c2c1.
What is the InChIKey of 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is CPTBYZAYRBSQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-27-17-6-7-18-19(9-17)26(13-16-5-4-14(10-21)11-23-16)20(24-18)25-8-2-3-15(22)12-25/h4-7,9,11,15H,2-3,8,12-13,22H2,1H3.
What are the key properties of 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 155143219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).