7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole

C23H26N6O — CID 138466090

IUPAC7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole
SMILESCOc1cccc2nc(-c3ccc(N4CCC[C@@H]4C)nc3)n(Cc3ccn(C)n3)c12
InChIInChI=1S/C23H26N6O/c1-16-6-5-12-28(16)21-10-9-17(14-24-21)23-25-19-7-4-8-20(30-3)22(19)29(23)15-18-11-13-27(2)26-18/h4,7-11,13-14,16H,5-6,12,15H2,1-3H3/t16-/m0/s1
InChIKeyRPSIUHHCCHJNHV-INIZCTEOSA-N
MW402.50 g/mol
LogP3.88
Rot. Bonds5

About 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole

7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole (PubChem CID 138466090) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole.

Molecular Properties

Compound Name7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole
PubChem CID138466090
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole
SMILESCOc1cccc2nc(-c3ccc(N4CCC[C@@H]4C)nc3)n(Cc3ccn(C)n3)c12
InChIInChI=1S/C23H26N6O/c1-16-6-5-12-28(16)21-10-9-17(14-24-21)23-25-19-7-4-8-20(30-3)22(19)29(23)15-18-11-13-27(2)26-18/h4,7-11,13-14,16H,5-6,12,15H2,1-3H3/t16-/m0/s1
InChIKeyRPSIUHHCCHJNHV-INIZCTEOSA-N
XLogP3.88
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
The IUPAC name of 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole (CID 138466090) is 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole.
What is the SMILES notation for 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
The canonical SMILES for 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole is COc1cccc2nc(-c3ccc(N4CCC[C@@H]4C)nc3)n(Cc3ccn(C)n3)c12.
What is the InChIKey of 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
The InChIKey is RPSIUHHCCHJNHV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N6O/c1-16-6-5-12-28(16)21-10-9-17(14-24-21)23-25-19-7-4-8-20(30-3)22(19)29(23)15-18-11-13-27(2)26-18/h4,7-11,13-14,16H,5-6,12,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole?
7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole has a molecular weight of 402.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole is sourced from PubChem (CID 138466090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).