2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole

C16H21N3O2 — CID 102892588

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole
SMILESCOc1cc2nc(C3NCC4CCCC43)[nH]c2cc1OC
InChIInChI=1S/C16H21N3O2/c1-20-13-6-11-12(7-14(13)21-2)19-16(18-11)15-10-5-3-4-9(10)8-17-15/h6-7,9-10,15,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyYBEKXLHXDJDVMY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.64
Rot. Bonds3

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole (PubChem CID 102892588) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole
PubChem CID102892588
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole
SMILESCOc1cc2nc(C3NCC4CCCC43)[nH]c2cc1OC
InChIInChI=1S/C16H21N3O2/c1-20-13-6-11-12(7-14(13)21-2)19-16(18-11)15-10-5-3-4-9(10)8-17-15/h6-7,9-10,15,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyYBEKXLHXDJDVMY-UHFFFAOYSA-N
XLogP2.64
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclooctyl-5,6-dimethoxy-1H-benzimidazole
CID 65023198
5,6-dimethoxy-2-(oxan-2-yl)-1H-benzimidazole
CID 62214074
4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-N-methyloxolan-3-amine
CID 66237805
5-(5,6-dimethoxy-1H-benzimidazol-2-yl)benzene-1,3-diamine
CID 107811507
2-tert-butyl-5,6-dimethoxy-1H-benzimidazole
CID 39158314
2-(5,6-dimethyl-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 64814123
2-(7-bicyclo[4.1.0]heptanyl)-5,6-dichloro-1H-benzimidazole
CID 82004398
2-(2,5-dichlorophenyl)-5,6-dimethoxy-1H-benzimidazole
CID 63399348
4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-2-amine
CID 55115772
2-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)phenyl]-5,6-dimethyl-1H-benzimidazole
CID 153404282
1-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]cyclohexan-1-amine
CID 64671048
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline
CID 61364901

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole (CID 102892588) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole is COc1cc2nc(C3NCC4CCCC43)[nH]c2cc1OC.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole?
The InChIKey is YBEKXLHXDJDVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-20-13-6-11-12(7-14(13)21-2)19-16(18-11)15-10-5-3-4-9(10)8-17-15/h6-7,9-10,15,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole has a molecular weight of 287.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-5,6-dimethoxy-1H-benzimidazole is sourced from PubChem (CID 102892588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).