[(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

C31H36Cl2N2O5 — CID 70220972

IUPAC[(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
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H36Cl2N2O5/c1-17(2)16-35(26(37)14-19-5-7-21(32)22(33)13-19)23-9-10-31(38)25-15-20-6-8-24(39-18(3)36)28-27(20)30(31,29(23)40-28)11-12-34(25)4/h5-8,13,17,23,25,29,38H,9-12,14-16H2,1-4H3/t23?,25-,29?,30+,31-/m1/s1
InChIKeyIOMWOGNNGRTNEI-PUVMJZRPSA-N
MW587.54 g/mol
LogP4.80
Rot. Bonds6

About [(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

[(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 (PubChem CID 70220972) has the molecular formula C31H36Cl2N2O5 and a molecular weight of 587.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70220972
Molecular FormulaC31H36Cl2N2O5
Molecular Weight587.54 g/mol
Exact Mass586.20
IUPAC Name[(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
SMILESCC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H36Cl2N2O5/c1-17(2)16-35(26(37)14-19-5-7-21(32)22(33)13-19)23-9-10-31(38)25-15-20-6-8-24(39-18(3)36)28-27(20)30(31,29(23)40-28)11-12-34(25)4/h5-8,13,17,23,25,29,38H,9-12,14-16H2,1-4H3/t23?,25-,29?,30+,31-/m1/s1
InChIKeyIOMWOGNNGRTNEI-PUVMJZRPSA-N
XLogP4.80
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
[(4R,4aS,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221030
[(4R,4aS,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219876
[(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,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-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
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
[(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,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,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10301794
[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70268506

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)Oc1ccc2c3c1OC1C(N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of [(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?
The InChIKey is IOMWOGNNGRTNEI-PUVMJZRPSA-N. The full InChI is InChI=1S/C31H36Cl2N2O5/c1-17(2)16-35(26(37)14-19-5-7-21(32)22(33)13-19)23-9-10-31(38)25-15-20-6-8-24(39-18(3)36)28-27(20)30(31,29(23)40-28)11-12-34(25)4/h5-8,13,17,23,25,29,38H,9-12,14-16H2,1-4H3/t23?,25-,29?,30+,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 587.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70220972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).