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

C36H42N2O4 — CID 20639204

About [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 20639204) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 20639204
• Molecular Formula: C36H42N2O4
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.31
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(CC(C)C)C(=O)C#Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CC1CC1
• InChI: InChI=1S/C36H42N2O4/c1-22(2)20-38(33(40)15-10-25-7-5-6-23(3)18-25)29-12-11-28-30-19-27-31(41-24(4)39)13-14-32-34(27)36(28,35(29)42-32)16-17-37(30)21-26-8-9-26/h5-7,13-14,18,22,26,28-30,35H,8-9,11-12,16-17,19-21H2,1-4H3/t28-,29+,30+,35-,36-/m0/s1
• InChIKey: TYBOKEVBGAKDCM-YEAHYAFESA-N
• XLogP: 5.27
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 20639204) is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(CC(C)C)C(=O)C#Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CC1CC1.

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

The InChIKey is TYBOKEVBGAKDCM-YEAHYAFESA-N. The full InChI is InChI=1S/C36H42N2O4/c1-22(2)20-38(33(40)15-10-25-7-5-6-23(3)18-25)29-12-11-28-30-19-27-31(41-24(4)39)13-14-32-34(27)36(28,35(29)42-32)16-17-37(30)21-26-8-9-26/h5-7,13-14,18,22,26,28-30,35H,8-9,11-12,16-17,19-21H2,1-4H3/t28-,29+,30+,35-,36-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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 566.74 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-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 20639204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).