(3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole

C16H21N3 — CID 142910448

IUPAC(3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole
SMILESC1C[C@@H]2CCC23N[C@H]3C1.Cc1nc2ccccc2[nH]1
InChIInChI=1S/C8H8N2.C8H13N/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-6-4-5-8(6)7(3-1)9-8/h2-5H,1H3,(H,9,10);6-7,9H,1-5H2/t;6-,7+,8?/m.1/s1
InChIKeyPXEARAQADCKOAD-YSLHSLLKSA-N
MW255.36 g/mol
LogP3.16
Rot. Bonds

About (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole

(3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole (PubChem CID 142910448) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name(3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole
PubChem CID142910448
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name(3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole
SMILESC1C[C@@H]2CCC23N[C@H]3C1.Cc1nc2ccccc2[nH]1
InChIInChI=1S/C8H8N2.C8H13N/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-6-4-5-8(6)7(3-1)9-8/h2-5H,1H3,(H,9,10);6-7,9H,1-5H2/t;6-,7+,8?/m.1/s1
InChIKeyPXEARAQADCKOAD-YSLHSLLKSA-N
XLogP3.16
TPSA50.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1H-benzimidazole
CID 11984
methanamine;2-methyl-1H-benzimidazole
CID 143453689
ethane;2-methyl-1H-benzimidazole;molecular hydrogen
CID 166167875
N-cyclobutyl-N-methyl-1H-benzimidazol-2-amine
CID 115143834
ethane;2-methyl-1H-benzimidazole;1-methylnaphthalene
CID 153400280
2-(1-methylcyclooctyl)-1H-benzimidazole
CID 173176716
6-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-1H-benzimidazole
CID 71321593
(1R)-2-(1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 175378525
N-cyclooctyl-1H-benzimidazol-2-amine
CID 46784683
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methylcyclopentan-1-amine
CID 65046013
3-[4-[2-(2-azatricyclo[5.2.0.01,3]nonan-2-yl)ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-2,4-dimethylbenzenesulfinamide;2-methyl-1H-benzimidazole;molecular hydrogen;hydrate
CID 142910284
N-(1H-benzimidazol-2-ylmethyl)cyclobutanamine
CID 78991541

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole?
The IUPAC name of (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole (CID 142910448) is (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole.
What is the SMILES notation for (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole?
The canonical SMILES for (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole is C1C[C@@H]2CCC23N[C@H]3C1.Cc1nc2ccccc2[nH]1.
What is the InChIKey of (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole?
The InChIKey is PXEARAQADCKOAD-YSLHSLLKSA-N. The full InChI is InChI=1S/C8H8N2.C8H13N/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-6-4-5-8(6)7(3-1)9-8/h2-5H,1H3,(H,9,10);6-7,9H,1-5H2/t;6-,7+,8?/m.1/s1.
What are the key properties of (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole?
(3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole has a molecular weight of 255.36 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-2-azatricyclo[5.2.0.01,3]nonane;2-methyl-1H-benzimidazole is sourced from PubChem (CID 142910448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).