[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C35H42N2O6 — CID 70217755

IUPAC[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)/C=C/c4cccc(C)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C35H42N2O6/c1-21(2)20-37(30(40)13-10-25-9-7-8-22(3)18-25)27-14-15-35(43-24(5)39)29-19-26-11-12-28(41-23(4)38)32-31(26)34(35,33(27)42-32)16-17-36(29)6/h7-13,18,21,27,29,33H,14-17,19-20H2,1-6H3/b13-10+/t27?,29-,33?,34+,35-/m1/s1
InChIKeyUQGPAWPCNVBBHH-YZUCMODWSA-N
MW586.73 g/mol
LogP4.84
Rot. Bonds7

About [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70217755) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID70217755
Molecular FormulaC35H42N2O6
Molecular Weight586.73 g/mol
Exact Mass586.30
IUPAC Name[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)/C=C/c4cccc(C)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C35H42N2O6/c1-21(2)20-37(30(40)13-10-25-9-7-8-22(3)18-25)27-14-15-35(43-24(5)39)29-19-26-11-12-28(41-23(4)38)32-31(26)34(35,33(27)42-32)16-17-36(29)6/h7-13,18,21,27,29,33H,14-17,19-20H2,1-6H3/b13-10+/t27?,29-,33?,34+,35-/m1/s1
InChIKeyUQGPAWPCNVBBHH-YZUCMODWSA-N
XLogP4.84
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate with MolForge

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Related Compounds

[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57248590
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219857
[(4R,4aS,12bS)-9-hydroxy-7-[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70220189
[(4R,4aS,12bS)-4a-acetyloxy-7-[benzylsulfonyl(2-methylpropyl)amino]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57288723
[(4R,4aS,12bS)-4a-acetyloxy-7-[3-(3,4-dimethylphenyl)propanoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221325
N-[(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 54044052
[(4R,4aS,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70220972
N-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 57181717
[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-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 70221322
[(4R,4aS,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70218427
[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)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 70221045
N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 57067428

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70217755) is [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)/C=C/c4cccc(C)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is UQGPAWPCNVBBHH-YZUCMODWSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-21(2)20-37(30(40)13-10-25-9-7-8-22(3)18-25)27-14-15-35(43-24(5)39)29-19-26-11-12-28(41-23(4)38)32-31(26)34(35,33(27)42-32)16-17-36(29)6/h7-13,18,21,27,29,33H,14-17,19-20H2,1-6H3/b13-10+/t27?,29-,33?,34+,35-/m1/s1.
What are the key properties of [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 586.73 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,12bS)-4a-acetyloxy-3-methyl-7-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-(2-methylpropyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 70217755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).