2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole

C13H15N3O — CID 170441730

IUPAC2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc([C@@H]3C[C@H]4CC4N3)[nH]c2c1
InChIInChI=1S/C13H15N3O/c1-17-8-2-3-9-11(6-8)16-13(15-9)12-5-7-4-10(7)14-12/h2-3,6-7,10,12,14H,4-5H2,1H3,(H,15,16)/t7-,10?,12+/m1/s1
InChIKeyVVANOMKEJQJXJU-ATWGOZOYSA-N
MW229.28 g/mol
LogP1.99
Rot. Bonds2

About 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole

2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole (PubChem CID 170441730) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole
PubChem CID170441730
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc([C@@H]3C[C@H]4CC4N3)[nH]c2c1
InChIInChI=1S/C13H15N3O/c1-17-8-2-3-9-11(6-8)16-13(15-9)12-5-7-4-10(7)14-12/h2-3,6-7,10,12,14H,4-5H2,1H3,(H,15,16)/t7-,10?,12+/m1/s1
InChIKeyVVANOMKEJQJXJU-ATWGOZOYSA-N
XLogP1.99
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857632
2-(2-bicyclo[2.2.1]heptanyl)-6-methoxy-1H-benzimidazole
CID 65018013
2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazole
CID 59237096
6-methoxy-2-[(3R)-pyrrolidin-3-yl]-1H-benzimidazole
CID 129371343
6-(6-methoxy-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 79341692
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623
4-(6-methoxy-1H-benzimidazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
CID 102628130
2-(1-cyclobutylpyrrolidin-3-yl)-6-methoxy-1H-benzimidazole
CID 75131970
6-methoxy-N-methyl-1H-benzimidazol-2-amine
CID 82562601
2-tert-butyl-6-methoxy-1H-benzimidazole
CID 58861925
6-methoxy-2-[(1S,2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)cyclopropyl]-1H-benzimidazole
CID 155814611
6-methoxy-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1H-benzimidazole
CID 75131980

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole (CID 170441730) is 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole is COc1ccc2nc([C@@H]3C[C@H]4CC4N3)[nH]c2c1.
What is the InChIKey of 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole?
The InChIKey is VVANOMKEJQJXJU-ATWGOZOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-17-8-2-3-9-11(6-8)16-13(15-9)12-5-7-4-10(7)14-12/h2-3,6-7,10,12,14H,4-5H2,1H3,(H,15,16)/t7-,10?,12+/m1/s1.
What are the key properties of 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole?
2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole has a molecular weight of 229.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 170441730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).