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

C38H42N2O3 — CID 20639420

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

N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide (PubChem CID 20639420) has the molecular formula C38H42N2O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
• PubChem CID: 20639420
• Molecular Formula: C38H42N2O3
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.32
• IUPAC Name: N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
• SMILES: Cc1cccc(C#CC(=O)N(CC(C)C)[C@H]2CC[C@H]3[C@H]4Cc5c(O)ccc6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)c1
• InChI: InChI=1S/C38H42N2O3/c1-25(2)24-40(35(42)17-12-28-11-7-8-26(3)22-28)31-14-13-30-32-23-29-33(41)15-16-34-36(29)38(30,37(31)43-34)19-21-39(32)20-18-27-9-5-4-6-10-27/h4-11,15-16,22,25,30-32,37,41H,13-14,18-21,23-24H2,1-3H3/t30-,31-,32+,37-,38-/m0/s1
• InChIKey: SJPYUOVZWHISPD-BPGMNCLWSA-N
• XLogP: 5.89
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide (CID 20639420) is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide.

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

The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide is Cc1cccc(C#CC(=O)N(CC(C)C)[C@H]2CC[C@H]3[C@H]4Cc5c(O)ccc6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)c1.

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

The InChIKey is SJPYUOVZWHISPD-BPGMNCLWSA-N. The full InChI is InChI=1S/C38H42N2O3/c1-25(2)24-40(35(42)17-12-28-11-7-8-26(3)22-28)31-14-13-30-32-23-29-33(41)15-16-34-36(29)38(30,37(31)43-34)19-21-39(32)20-18-27-9-5-4-6-10-27/h4-11,15-16,22,25,30-32,37,41H,13-14,18-21,23-24H2,1-3H3/t30-,31-,32+,37-,38-/m0/s1.

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

N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide has a molecular weight of 574.77 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide is sourced from PubChem (CID 20639420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).