[(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

C29H35N3O2 — CID 46202613

IUPAC[(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
SMILESCN(CCCc1nc2ccccc2[nH]1)CC[C@]1(OC(=O)C2CC2)C[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C29H35N3O2/c1-32(17-6-11-27-30-25-9-4-5-10-26(25)31-27)18-16-29(34-28(33)20-12-13-20)19-21-14-15-24(29)23-8-3-2-7-22(21)23/h2-5,7-10,20-21,24H,6,11-19H2,1H3,(H,30,31)/t21-,24+,29+/m1/s1
InChIKeyGERVYTOORWZGGL-JICQUXPRSA-N
MW457.62 g/mol
LogP5.57
Rot. Bonds9

About [(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

[(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 (PubChem CID 46202613) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46202613
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name[(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
SMILESCN(CCCc1nc2ccccc2[nH]1)CC[C@]1(OC(=O)C2CC2)C[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C29H35N3O2/c1-32(17-6-11-27-30-25-9-4-5-10-26(25)31-27)18-16-29(34-28(33)20-12-13-20)19-21-14-15-24(29)23-8-3-2-7-22(21)23/h2-5,7-10,20-21,24H,6,11-19H2,1H3,(H,30,31)/t21-,24+,29+/m1/s1
InChIKeyGERVYTOORWZGGL-JICQUXPRSA-N
XLogP5.57
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

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
[(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-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
[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
[(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
[(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate
CID 122187210
(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
[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate dichloride
CID 51371209

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(CCCc1nc2ccccc2[nH]1)CC[C@]1(OC(=O)C2CC2)C[C@H]2CC[C@H]1c1ccccc12.
What is the InChIKey of [(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?
The InChIKey is GERVYTOORWZGGL-JICQUXPRSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-32(17-6-11-27-30-25-9-4-5-10-26(25)31-27)18-16-29(34-28(33)20-12-13-20)19-21-14-15-24(29)23-8-3-2-7-22(21)23/h2-5,7-10,20-21,24H,6,11-19H2,1H3,(H,30,31)/t21-,24+,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 457.62 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 46202613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).