[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate

C37H46N2O5 — CID 57153410

About [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate

[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate (PubChem CID 57153410) has the molecular formula C37H46N2O5 and a molecular weight of 598.78 g/mol. Its IUPAC name is [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate.

Molecular Properties

• Compound Name: [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
• PubChem CID: 57153410
• Molecular Formula: C37H46N2O5
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.34
• IUPAC Name: [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C=Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CC2CC2OC(C)=O)CC[C@@]341
• InChI: InChI=1S/C37H46N2O5/c1-22(2)20-39(33(41)14-9-25-8-6-7-23(3)17-25)29-12-11-28-30-18-26-10-13-31(42-5)35-34(26)37(28,36(29)44-35)15-16-38(30)21-27-19-32(27)43-24(4)40/h6-10,13-14,17,22,27-30,32,36H,11-12,15-16,18-21H2,1-5H3/t27?,28-,29-,30+,32?,36-,37-/m0/s1
• InChIKey: UEBGAPPKHMNPDQ-JOIFDYMJSA-N
• XLogP: 5.56
• 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	598.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?

The IUPAC name of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate (CID 57153410) is [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate.

What is the SMILES notation for [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?

The canonical SMILES for [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate is COc1ccc2c3c1O[C@H]1[C@@H](N(CC(C)C)C(=O)C=Cc4cccc(C)c4)CC[C@H]4[C@@H](C2)N(CC2CC2OC(C)=O)CC[C@@]341.

What is the InChIKey of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?

The InChIKey is UEBGAPPKHMNPDQ-JOIFDYMJSA-N. The full InChI is InChI=1S/C37H46N2O5/c1-22(2)20-39(33(41)14-9-25-8-6-7-23(3)17-25)29-12-11-28-30-18-26-10-13-31(42-5)35-34(26)37(28,36(29)44-35)15-16-38(30)21-27-19-32(27)43-24(4)40/h6-10,13-14,17,22,27-30,32,36H,11-12,15-16,18-21H2,1-5H3/t27?,28-,29-,30+,32?,36-,37-/m0/s1.

What are the key properties of [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?

[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate has a molecular weight of 598.78 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate is sourced from PubChem (CID 57153410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).