[(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

C35H42Cl2N2O5 — CID 70221678

About [(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

[(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 (PubChem CID 70221678) has the molecular formula C35H42Cl2N2O5 and a molecular weight of 641.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 70221678
• Molecular Formula: C35H42Cl2N2O5
• Molecular Weight: 641.64 g/mol
• Exact Mass: 640.25
• IUPAC Name: [(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
• SMILES: COc1ccc2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C35H42Cl2N2O5/c1-20(2)18-39(30(41)16-23-7-9-25(36)26(37)15-23)27-11-12-35(44-21(3)40)29-17-24-8-10-28(42-4)32-31(24)34(35,33(27)43-32)13-14-38(29)19-22-5-6-22/h7-10,15,20,22,27,29,33H,5-6,11-14,16-19H2,1-4H3/t27-,29-,33+,34+,35-/m1/s1
• InChIKey: UQKMDOTUGPYTCP-KMLMFMHOSA-N
• XLogP: 6.23
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1ccc2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(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?

The InChIKey is UQKMDOTUGPYTCP-KMLMFMHOSA-N. The full InChI is InChI=1S/C35H42Cl2N2O5/c1-20(2)18-39(30(41)16-23-7-9-25(36)26(37)15-23)27-11-12-35(44-21(3)40)29-17-24-8-10-28(42-4)32-31(24)34(35,33(27)43-32)13-14-38(29)19-22-5-6-22/h7-10,15,20,22,27,29,33H,5-6,11-14,16-19H2,1-4H3/t27-,29-,33+,34+,35-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 641.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 70221678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).