[(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

C32H40N2O3 — CID 140551307

IUPAC[(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
SMILESCc1cc2cc(CCCN(C)CC[C@@]3(OC(=O)C(C)C)C[C@@H]4CC[C@H]3C=C4c3ccccc3)cnc2o1
InChIInChI=1S/C32H40N2O3/c1-22(2)31(35)37-32(20-26-12-13-28(32)19-29(26)25-10-6-5-7-11-25)14-16-34(4)15-8-9-24-18-27-17-23(3)36-30(27)33-21-24/h5-7,10-11,17-19,21-22,26,28H,8-9,12-16,20H2,1-4H3/t26-,28-,32+/m0/s1
InChIKeyCIOUEBRUAAXJEW-ZSHICZCASA-N
MW500.68 g/mol
LogP6.84
Rot. Bonds10

About [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

[(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 140551307) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
PubChem CID140551307
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name[(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
SMILESCc1cc2cc(CCCN(C)CC[C@@]3(OC(=O)C(C)C)C[C@@H]4CC[C@H]3C=C4c3ccccc3)cnc2o1
InChIInChI=1S/C32H40N2O3/c1-22(2)31(35)37-32(20-26-12-13-28(32)19-29(26)25-10-6-5-7-11-25)14-16-34(4)15-8-9-24-18-27-17-23(3)36-30(27)33-21-24/h5-7,10-11,17-19,21-22,26,28H,8-9,12-16,20H2,1-4H3/t26-,28-,32+/m0/s1
InChIKeyCIOUEBRUAAXJEW-ZSHICZCASA-N
XLogP6.84
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate with MolForge

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Related Compounds

[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91181695
[(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
[(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,2R,4R)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90813318
[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
[(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 140551365
[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-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91040747
[(1S,2S,4S)-2-[2-[3-[[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]amino]propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90958244
[(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate
CID 91027015
[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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
The IUPAC name of [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 140551307) is [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
The canonical SMILES for [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is Cc1cc2cc(CCCN(C)CC[C@@]3(OC(=O)C(C)C)C[C@@H]4CC[C@H]3C=C4c3ccccc3)cnc2o1.
What is the InChIKey of [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
The InChIKey is CIOUEBRUAAXJEW-ZSHICZCASA-N. The full InChI is InChI=1S/C32H40N2O3/c1-22(2)31(35)37-32(20-26-12-13-28(32)19-29(26)25-10-6-5-7-11-25)14-16-34(4)15-8-9-24-18-27-17-23(3)36-30(27)33-21-24/h5-7,10-11,17-19,21-22,26,28H,8-9,12-16,20H2,1-4H3/t26-,28-,32+/m0/s1.
What are the key properties of [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?
[(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 500.68 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-[2-[methyl-[3-(2-methylfuro[2,3-b]pyridin-5-yl)propyl]amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 140551307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).