[(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C29H32Cl2N2O5 — CID 70217429

IUPAC[(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C29H32Cl2N2O5/c1-15(34)37-23-14-24(36-4)27-26-17(23)13-22-18-6-8-21(28(38-27)29(18,26)9-10-32(22)2)33(3)25(35)12-16-5-7-19(30)20(31)11-16/h5,7,11,14,18,21-22,28H,6,8-10,12-13H2,1-4H3/t18-,21+,22+,28-,29-/m0/s1
InChIKeySPHXPAIBGACWDU-VXDAWVGOSA-N
MW559.49 g/mol
LogP4.67
Rot. Bonds5

About [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 70217429) has the molecular formula C29H32Cl2N2O5 and a molecular weight of 559.49 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
PubChem CID70217429
Molecular FormulaC29H32Cl2N2O5
Molecular Weight559.49 g/mol
Exact Mass558.17
IUPAC Name[(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C29H32Cl2N2O5/c1-15(34)37-23-14-24(36-4)27-26-17(23)13-22-18-6-8-21(28(38-27)29(18,26)9-10-32(22)2)33(3)25(35)12-16-5-7-19(30)20(31)11-16/h5,7,11,14,18,21-22,28H,6,8-10,12-13H2,1-4H3/t18-,21+,22+,28-,29-/m0/s1
InChIKeySPHXPAIBGACWDU-VXDAWVGOSA-N
XLogP4.67
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221491
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70220544
[(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
[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70221334
[(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
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 70221541
[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 67659348
[(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(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 70220955
[(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,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639278
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219691
3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57235788

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 70217429) is [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is COc1cc(OC(C)=O)c2c3c1O[C@H]1[C@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?
The InChIKey is SPHXPAIBGACWDU-VXDAWVGOSA-N. The full InChI is InChI=1S/C29H32Cl2N2O5/c1-15(34)37-23-14-24(36-4)27-26-17(23)13-22-18-6-8-21(28(38-27)29(18,26)9-10-32(22)2)33(3)25(35)12-16-5-7-19(30)20(31)11-16/h5,7,11,14,18,21-22,28H,6,8-10,12-13H2,1-4H3/t18-,21+,22+,28-,29-/m0/s1.
What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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 559.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-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 70217429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).