N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide

C31H33N3O5 — CID 20639257

About N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide

N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide (PubChem CID 20639257) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
• PubChem CID: 20639257
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
• SMILES: Cc1cccc(C#CC(=O)N(C)[C@H]2CC[C@H]3[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
• InChI: InChI=1S/C31H33N3O5/c1-18-4-3-5-19(14-18)8-11-27(36)32(2)23-10-9-22-25-15-21-24(34(37)38)16-26(35)29-28(21)31(22,30(23)39-29)12-13-33(25)17-20-6-7-20/h3-5,14,16,20,22-23,25,30,35H,6-7,9-10,12-13,15,17H2,1-2H3/t22-,23-,25+,30-,31-/m0/s1
• InChIKey: FBOMOGNFKIGFDL-USNNGRFISA-N
• XLogP: 3.94
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?

The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide (CID 20639257) is N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide.

What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?

The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide is Cc1cccc(C#CC(=O)N(C)[C@H]2CC[C@H]3[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1.

What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?

The InChIKey is FBOMOGNFKIGFDL-USNNGRFISA-N. The full InChI is InChI=1S/C31H33N3O5/c1-18-4-3-5-19(14-18)8-11-27(36)32(2)23-10-9-22-25-15-21-24(34(37)38)16-26(35)29-28(21)31(22,30(23)39-29)12-13-33(25)17-20-6-7-20/h3-5,14,16,20,22-23,25,30,35H,6-7,9-10,12-13,15,17H2,1-2H3/t22-,23-,25+,30-,31-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide?

N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide has a molecular weight of 527.62 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-nitro-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 20639257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).