3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine

C26H33N3O — CID 67449145

IUPAC3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine
SMILESCO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C26H33N3O/c1-29(16-7-12-25-27-23-10-5-6-11-24(23)28-25)17-15-26(30-2)18-19-13-14-22(26)21-9-4-3-8-20(19)21/h3-6,8-11,19,22H,7,12-18H2,1-2H3,(H,27,28)/t19-,22-,26+/m0/s1
InChIKeyWJZQMTNKCMFTFN-NDIWIEOSSA-N
MW403.57 g/mol
LogP5.27
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine

3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine (PubChem CID 67449145) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine
PubChem CID67449145
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine
SMILESCO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C26H33N3O/c1-29(16-7-12-25-27-23-10-5-6-11-24(23)28-25)17-15-26(30-2)18-19-13-14-22(26)21-9-4-3-8-20(19)21/h3-6,8-11,19,22H,7,12-18H2,1-2H3,(H,27,28)/t19-,22-,26+/m0/s1
InChIKeyWJZQMTNKCMFTFN-NDIWIEOSSA-N
XLogP5.27
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine with MolForge

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Related Compounds

[(1R,8S,9R)-9-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl] cyclopropanecarboxylate
CID 46202613
[(1S,12S,14R)-14-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-14-tetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraenyl] 2-methylpropanoate
CID 90816652
[(1R,12R,14S)-14-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-14-tetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraenyl] 2-methylpropanoate
CID 91443785
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91069113
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90749771
(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol
CID 46203896
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91479861
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90834944
N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-3-phenylpropan-1-amine
CID 24731956
(4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
CID 68737380
(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
CID 25142327
[(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate
CID 90727685

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine (CID 67449145) is 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine is CO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine?
The InChIKey is WJZQMTNKCMFTFN-NDIWIEOSSA-N. The full InChI is InChI=1S/C26H33N3O/c1-29(16-7-12-25-27-23-10-5-6-11-24(23)28-25)17-15-26(30-2)18-19-13-14-22(26)21-9-4-3-8-20(19)21/h3-6,8-11,19,22H,7,12-18H2,1-2H3,(H,27,28)/t19-,22-,26+/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine has a molecular weight of 403.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[2-[(1S,8S,9S)-9-methoxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 67449145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).