[(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

C33H41N3O2 — CID 90816652

IUPAC[(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
SMILESCC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1C1=C2CCc2ccccc21
InChIInChI=1S/C33H41N3O2/c1-22(2)32(37)38-33(18-20-36(3)19-8-13-30-34-28-11-6-7-12-29(28)35-30)21-24-15-17-27(33)31-25-10-5-4-9-23(25)14-16-26(24)31/h4-7,9-12,22,24,27H,8,13-21H2,1-3H3,(H,34,35)/t24-,27-,33-/m0/s1
InChIKeyHHEQYLCZNVNYEY-MPZZDHCUSA-N
MW511.71 g/mol
LogP6.59
Rot. Bonds9

About [(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

[(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 (PubChem CID 90816652) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90816652
Molecular FormulaC33H41N3O2
Molecular Weight511.71 g/mol
Exact Mass511.32
IUPAC Name[(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
SMILESCC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1C1=C2CCc2ccccc21
InChIInChI=1S/C33H41N3O2/c1-22(2)32(37)38-33(18-20-36(3)19-8-13-30-34-28-11-6-7-12-29(28)35-30)21-24-15-17-27(33)31-25-10-5-4-9-23(25)14-16-26(24)31/h4-7,9-12,22,24,27H,8,13-21H2,1-3H3,(H,34,35)/t24-,27-,33-/m0/s1
InChIKeyHHEQYLCZNVNYEY-MPZZDHCUSA-N
XLogP6.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90749771
[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-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
[(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
[(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
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,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
[(1R,2R,4R)-2-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91233263
[(1S,2S,4S)-2-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 140551316
[(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91125217

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1C1=C2CCc2ccccc21.
What is the InChIKey of [(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?
The InChIKey is HHEQYLCZNVNYEY-MPZZDHCUSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-22(2)32(37)38-33(18-20-36(3)19-8-13-30-34-28-11-6-7-12-29(28)35-30)21-24-15-17-27(33)31-25-10-5-4-9-23(25)14-16-26(24)31/h4-7,9-12,22,24,27H,8,13-21H2,1-3H3,(H,34,35)/t24-,27-,33-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 511.71 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90816652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).