[(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

C33H36N2O4 — CID 20639207

IUPAC[(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
SMILESCC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(C)C(=O)C#Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C33H36N2O4/c1-20-5-4-6-22(17-20)9-14-30(37)34(3)26-11-10-25-27-18-24-28(38-21(2)36)12-13-29-31(24)33(25,32(26)39-29)15-16-35(27)19-23-7-8-23/h4-6,12-13,17,23,25-27,32H,7-8,10-11,15-16,18-19H2,1-3H3/t25-,26+,27+,32-,33-/m0/s1
InChIKeyWHNPXDVCMINMHN-NZTNQRDRSA-N
MW524.66 g/mol
LogP4.25
Rot. Bonds4

About [(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

[(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 (PubChem CID 20639207) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID20639207
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name[(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
SMILESCC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(C)C(=O)C#Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C33H36N2O4/c1-20-5-4-6-22(17-20)9-14-30(37)34(3)26-11-10-25-27-18-24-28(38-21(2)36)12-13-29-31(24)33(25,32(26)39-29)15-16-35(27)19-23-7-8-23/h4-6,12-13,17,23,25-27,32H,7-8,10-11,15-16,18-19H2,1-3H3/t25-,26+,27+,32-,33-/m0/s1
InChIKeyWHNPXDVCMINMHN-NZTNQRDRSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639204
[(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
[(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)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-ynamide
CID 22884517
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
CID 20639257
[(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639208
[(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)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 20639215
[(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70239504
[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(2-methylpropyl)amino]-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70217908
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70219591
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride
CID 70218016

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(C)C(=O)C#Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CC1CC1.
What is the InChIKey of [(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?
The InChIKey is WHNPXDVCMINMHN-NZTNQRDRSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-20-5-4-6-22(17-20)9-14-30(37)34(3)26-11-10-25-27-18-24-28(38-21(2)36)12-13-29-31(24)33(25,32(26)39-29)15-16-35(27)19-23-7-8-23/h4-6,12-13,17,23,25-27,32H,7-8,10-11,15-16,18-19H2,1-3H3/t25-,26+,27+,32-,33-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 524.66 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 20639207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).