[(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

C32H36Cl2N2O5 — CID 70220544

IUPAC[(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
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(CC2CC2)CC[C@@]341
InChIInChI=1S/C32H36Cl2N2O5/c1-17(37)40-26-15-27(39-3)30-29-20(26)14-25-21-7-9-24(35(2)28(38)13-19-6-8-22(33)23(34)12-19)31(41-30)32(21,29)10-11-36(25)16-18-4-5-18/h6,8,12,15,18,21,24-25,31H,4-5,7,9-11,13-14,16H2,1-3H3/t21-,24+,25+,31-,32-/m0/s1
InChIKeyZOKVLGJDBPBBNU-IZPVXEFXSA-N
MW599.56 g/mol
LogP5.45
Rot. Bonds7

About [(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

[(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 (PubChem CID 70220544) has the molecular formula C32H36Cl2N2O5 and a molecular weight of 599.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70220544
Molecular FormulaC32H36Cl2N2O5
Molecular Weight599.56 g/mol
Exact Mass598.20
IUPAC Name[(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
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(CC2CC2)CC[C@@]341
InChIInChI=1S/C32H36Cl2N2O5/c1-17(37)40-26-15-27(39-3)30-29-20(26)14-25-21-7-9-24(35(2)28(38)13-19-6-8-22(33)23(34)12-19)31(41-30)32(21,29)10-11-36(25)16-18-4-5-18/h6,8,12,15,18,21,24-25,31H,4-5,7,9-11,13-14,16H2,1-3H3/t21-,24+,25+,31-,32-/m0/s1
InChIKeyZOKVLGJDBPBBNU-IZPVXEFXSA-N
XLogP5.45
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.45
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)-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 with MolForge

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Related Compounds

[(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-[[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
[(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)-7-[benzylsulfonyl(2-methylpropyl)amino]-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70220948
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)-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-8-phenyloctanamide
CID 18393738
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-6-oxo-6-phenylhexanamide
CID 18393786
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)-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
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
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-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 70222251
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-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 70222209

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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(CC2CC2)CC[C@@]341.
What is the InChIKey of [(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?
The InChIKey is ZOKVLGJDBPBBNU-IZPVXEFXSA-N. The full InChI is InChI=1S/C32H36Cl2N2O5/c1-17(37)40-26-15-27(39-3)30-29-20(26)14-25-21-7-9-24(35(2)28(38)13-19-6-8-22(33)23(34)12-19)31(41-30)32(21,29)10-11-36(25)16-18-4-5-18/h6,8,12,15,18,21,24-25,31H,4-5,7,9-11,13-14,16H2,1-3H3/t21-,24+,25+,31-,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 599.56 g/mol, XLogP of 5.45, 7 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)-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 is sourced from PubChem (CID 70220544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).