[(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C33H36N2O4 — CID 20639107

IUPAC[(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
SMILESC=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4C[C@@H]1[C@@H]2CC[C@H](N(C)C(=O)C#Cc1ccc(C)c(C)c1)[C@@H]3O5
InChIInChI=1S/C33H36N2O4/c1-6-16-35-17-15-33-25-10-11-26(34(5)30(37)14-9-23-8-7-20(2)21(3)18-23)32(33)39-29-13-12-28(38-22(4)36)24(31(29)33)19-27(25)35/h6-8,12-13,18,25-27,32H,1,10-11,15-17,19H2,2-5H3/t25-,26-,27+,32-,33-/m0/s1
InChIKeyGMDOAOUREAANPE-BQEMGIMISA-N
MW524.66 g/mol
LogP4.33
Rot. Bonds4

About [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

[(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 20639107) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
PubChem CID20639107
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name[(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
SMILESC=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4C[C@@H]1[C@@H]2CC[C@H](N(C)C(=O)C#Cc1ccc(C)c(C)c1)[C@@H]3O5
InChIInChI=1S/C33H36N2O4/c1-6-16-35-17-15-33-25-10-11-26(34(5)30(37)14-9-23-8-7-20(2)21(3)18-23)32(33)39-29-13-12-28(38-22(4)36)24(31(29)33)19-27(25)35/h6-8,12-13,18,25-27,32H,1,10-11,15-17,19H2,2-5H3/t25-,26-,27+,32-,33-/m0/s1
InChIKeyGMDOAOUREAANPE-BQEMGIMISA-N
XLogP4.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate with MolForge

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Related Compounds

[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639090
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639110
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639393
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 20639135
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[methyl-[3-(3-methylphenyl)prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639207
[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884260
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884248
[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639098
N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-nitro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 20639161
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 20639428
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 20639422
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 20639117

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 20639107) is [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4C[C@@H]1[C@@H]2CC[C@H](N(C)C(=O)C#Cc1ccc(C)c(C)c1)[C@@H]3O5.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
The InChIKey is GMDOAOUREAANPE-BQEMGIMISA-N. The full InChI is InChI=1S/C33H36N2O4/c1-6-16-35-17-15-33-25-10-11-26(34(5)30(37)14-9-23-8-7-20(2)21(3)18-23)32(33)39-29-13-12-28(38-22(4)36)24(31(29)33)19-27(25)35/h6-8,12-13,18,25-27,32H,1,10-11,15-17,19H2,2-5H3/t25-,26-,27+,32-,33-/m0/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
[(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate has a molecular weight of 524.66 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is sourced from PubChem (CID 20639107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).