[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C21H24N4O4 — CID 166324348

IUPAC[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1[C@@H](OC)[C@@H](OC)CN1C(=O)c1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C21H24N4O4/c1-27-12-17-20(29-3)18(28-2)11-24(17)21(26)14-8-9-19(22-10-14)25-13-23-15-6-4-5-7-16(15)25/h4-10,13,17-18,20H,11-12H2,1-3H3/t17-,18+,20-/m1/s1
InChIKeyWRKLOOHLOCUSMB-WSTZPKSXSA-N
MW396.45 g/mol
LogP1.92
Rot. Bonds6

About [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 166324348) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID166324348
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1[C@@H](OC)[C@@H](OC)CN1C(=O)c1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C21H24N4O4/c1-27-12-17-20(29-3)18(28-2)11-24(17)21(26)14-8-9-19(22-10-14)25-13-23-15-6-4-5-7-16(15)25/h4-10,13,17-18,20H,11-12H2,1-3H3/t17-,18+,20-/m1/s1
InChIKeyWRKLOOHLOCUSMB-WSTZPKSXSA-N
XLogP1.92
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 166324270
methyl 6-(benzimidazol-1-yl)pyridine-3-carboxylate
CID 4298771
4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 155947482
6-(benzimidazol-1-yl)pyridine-3-carboxamide
CID 90958614
2-(4-acetylphenoxy)-N-[6-(benzimidazol-1-yl)-3-pyridinyl]acetamide
CID 134004763
6-(benzimidazol-1-yl)-N-[(2S)-2-hydroxy-4-methylpentyl]pyridine-3-carboxamide
CID 97332340
[6-(benzimidazol-1-yl)-3-pyridinyl]-[3-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 146086211
[6-(benzimidazol-1-yl)-3-pyridinyl]-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethanone
CID 119043755
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 134004746
N-[6-(benzimidazol-1-yl)-3-pyridinyl]pentanamide
CID 134004728
methyl (3R)-3-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoylamino]-4-methoxy-3-methylbutanoate
CID 96534680
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropoxy)propanamide
CID 49046064

Frequently Asked Questions

What is the IUPAC name of [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 166324348) is [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1[C@@H](OC)[C@@H](OC)CN1C(=O)c1ccc(-n2cnc3ccccc32)nc1.
What is the InChIKey of [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WRKLOOHLOCUSMB-WSTZPKSXSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-27-12-17-20(29-3)18(28-2)11-24(17)21(26)14-8-9-19(22-10-14)25-13-23-15-6-4-5-7-16(15)25/h4-10,13,17-18,20H,11-12H2,1-3H3/t17-,18+,20-/m1/s1.
What are the key properties of [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 396.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166324348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).