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

C39H42N2O5 — CID 57217726

IUPAC[2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1
InChIInChI=1S/C39H42N2O5/c1-25(2)23-41(35(44)19-14-27-10-6-4-7-11-27)31-17-16-30-32-22-29-15-18-33(43)37-36(29)39(30,38(31)46-37)20-21-40(32)24-34(45-26(3)42)28-12-8-5-9-13-28/h4-13,15,18,25,30-32,34,38,43H,16-17,20-24H2,1-3H3/t30-,31-,32+,34?,38-,39-/m0/s1
InChIKeyOHJZURGSMKGUMQ-LHBWVQISSA-N
MW618.77 g/mol
LogP5.64
Rot. Bonds7

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

[2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (PubChem CID 57217726) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
PubChem CID57217726
Molecular FormulaC39H42N2O5
Molecular Weight618.77 g/mol
Exact Mass618.31
IUPAC Name[2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1
InChIInChI=1S/C39H42N2O5/c1-25(2)23-41(35(44)19-14-27-10-6-4-7-11-27)31-17-16-30-32-22-29-15-18-33(43)37-36(29)39(30,38(31)46-37)20-21-40(32)24-34(45-26(3)42)28-12-8-5-9-13-28/h4-13,15,18,25,30-32,34,38,43H,16-17,20-24H2,1-3H3/t30-,31-,32+,34?,38-,39-/m0/s1
InChIKeyOHJZURGSMKGUMQ-LHBWVQISSA-N
XLogP5.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate with MolForge

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Related Compounds

[2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57048186
[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 56991237
[(4R,4aR,7S,7aR,12bS)-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57036578
[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57202219
[2-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57247163
3-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 56994575
[2-[(4R,4aR,7R,7aR,12bS)-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57155273
[2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57322971
N-[(4R,4aR,7R,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57069405
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide
CID 22884573
[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57108285
[2-[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57219107

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 57217726) is [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.
What is the SMILES notation for [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The canonical SMILES for [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is CC(=O)OC(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccccc2)CC[C@H]3[C@H]1C5)c1ccccc1.
What is the InChIKey of [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
The InChIKey is OHJZURGSMKGUMQ-LHBWVQISSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-25(2)23-41(35(44)19-14-27-10-6-4-7-11-27)31-17-16-30-32-22-29-15-18-33(43)37-36(29)39(30,38(31)46-37)20-21-40(32)24-34(45-26(3)42)28-12-8-5-9-13-28/h4-13,15,18,25,30-32,34,38,43H,16-17,20-24H2,1-3H3/t30-,31-,32+,34?,38-,39-/m0/s1.
What are the key properties of [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?
[2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate has a molecular weight of 618.77 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 57217726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).