[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C37H44N2O5 — CID 20639215

About [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 20639215) has the molecular formula C37H44N2O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 20639215
• Molecular Formula: C37H44N2O5
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.33
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C#Cc4ccc(C)c(C)c4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C37H44N2O5/c1-21(2)19-39(33(42)13-10-25-7-6-22(3)23(4)16-25)29-12-11-28-30-17-27-31(41)18-32(43-24(5)40)35-34(27)37(28,36(29)44-35)14-15-38(30)20-26-8-9-26/h6-7,16,18,21,26,28-30,36,41H,8-9,11-12,14-15,17,19-20H2,1-5H3/t28-,29+,30+,36-,37-/m0/s1
• InChIKey: FLCQWOQQILPHNB-AWVWVKBTSA-N
• XLogP: 5.29
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 20639215) is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C#Cc4ccc(C)c(C)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-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is FLCQWOQQILPHNB-AWVWVKBTSA-N. The full InChI is InChI=1S/C37H44N2O5/c1-21(2)19-39(33(42)13-10-25-7-6-22(3)23(4)16-25)29-12-11-28-30-17-27-31(41)18-32(43-24(5)40)35-34(27)37(28,36(29)44-35)14-15-38(30)20-26-8-9-26/h6-7,16,18,21,26,28-30,36,41H,8-9,11-12,14-15,17,19-20H2,1-5H3/t28-,29+,30+,36-,37-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 596.77 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 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-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 20639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).