3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone

C21H25N3O2 — CID 77486526

IUPAC3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone
SMILESCOC(C)=CC1=C(C)CC2C1CCCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H25N3O2/c1-13-9-20-16(17(13)10-14(2)26-3)5-4-8-24(20)21(25)15-6-7-18-19(11-15)23-12-22-18/h6-7,10-12,16,20H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyIDEJGBGGFCBNOI-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.05
Rot. Bonds3

About 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone

3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone (PubChem CID 77486526) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone
PubChem CID77486526
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone
SMILESCOC(C)=CC1=C(C)CC2C1CCCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H25N3O2/c1-13-9-20-16(17(13)10-14(2)26-3)5-4-8-24(20)21(25)15-6-7-18-19(11-15)23-12-22-18/h6-7,10-12,16,20H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyIDEJGBGGFCBNOI-UHFFFAOYSA-N
XLogP4.05
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone with MolForge

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Related Compounds

methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 67224244
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
3H-benzimidazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 18847477
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
3H-benzimidazol-5-yl-[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methanone
CID 95629049
(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
CID 67223888

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone (CID 77486526) is 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone is COC(C)=CC1=C(C)CC2C1CCCN2C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone?
The InChIKey is IDEJGBGGFCBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-9-20-16(17(13)10-14(2)26-3)5-4-8-24(20)21(25)15-6-7-18-19(11-15)23-12-22-18/h6-7,10-12,16,20H,4-5,8-9H2,1-3H3,(H,22,23).
What are the key properties of 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone?
3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[5-(2-methoxyprop-1-enyl)-6-methyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyridin-1-yl]methanone is sourced from PubChem (CID 77486526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).