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

C35H36Cl2N2O4 — CID 70221075

IUPAC[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
SMILESCC(=O)O[C@@]12CC[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]3Oc4cccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIInChI=1S/C35H36Cl2N2O4/c1-22(40)43-35-15-13-28(38(2)31(41)20-24-11-12-26(36)27(37)19-24)33-34(35)16-18-39(17-14-23-7-4-3-5-8-23)30(35)21-25-9-6-10-29(42-33)32(25)34/h3-12,19,28,30,33H,13-18,20-21H2,1-2H3/t28-,30-,33+,34+,35-/m1/s1
InChIKeyPCXIMQLBUNHGRU-QQDOSJPLSA-N
MW619.59 g/mol
LogP6.03
Rot. Bonds7

About [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 70221075) has the molecular formula C35H36Cl2N2O4 and a molecular weight of 619.59 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
PubChem CID70221075
Molecular FormulaC35H36Cl2N2O4
Molecular Weight619.59 g/mol
Exact Mass618.21
IUPAC Name[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
SMILESCC(=O)O[C@@]12CC[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]3Oc4cccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIInChI=1S/C35H36Cl2N2O4/c1-22(40)43-35-15-13-28(38(2)31(41)20-24-11-12-26(36)27(37)19-24)33-34(35)16-18-39(17-14-23-7-4-3-5-8-23)30(35)21-25-9-6-10-29(42-33)32(25)34/h3-12,19,28,30,33H,13-18,20-21H2,1-2H3/t28-,30-,33+,34+,35-/m1/s1
InChIKeyPCXIMQLBUNHGRU-QQDOSJPLSA-N
XLogP6.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate with MolForge

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Related Compounds

[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221889
[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221225
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 70219422
[(4R,4aS,7S,7aR,12bS)-7-[(2-methylphenyl)methylsulfonylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70222314
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70219623
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70217475
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
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221678
N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 70221538
N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 59933923
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 67669165
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The IUPAC name of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 70221075) is [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.
What is the SMILES notation for [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The canonical SMILES for [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is CC(=O)O[C@@]12CC[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]3Oc4cccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5.
What is the InChIKey of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
The InChIKey is PCXIMQLBUNHGRU-QQDOSJPLSA-N. The full InChI is InChI=1S/C35H36Cl2N2O4/c1-22(40)43-35-15-13-28(38(2)31(41)20-24-11-12-26(36)27(37)19-24)33-34(35)16-18-39(17-14-23-7-4-3-5-8-23)30(35)21-25-9-6-10-29(42-33)32(25)34/h3-12,19,28,30,33H,13-18,20-21H2,1-2H3/t28-,30-,33+,34+,35-/m1/s1.
What are the key properties of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?
[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate has a molecular weight of 619.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is sourced from PubChem (CID 70221075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).