[(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

C34H38N2O5 — CID 57036578

IUPAC[(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
SMILESCC(=O)CN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C34H38N2O5/c1-21(2)19-36(30(39)15-10-24-8-6-5-7-9-24)27-13-12-26-28-18-25-11-14-29(40-23(4)38)32-31(25)34(26,33(27)41-32)16-17-35(28)20-22(3)37/h5-9,11,14,21,26-28,33H,12-13,16-20H2,1-4H3/t26-,27-,28+,33-,34-/m0/s1
InChIKeyPQFOFRTYDOILDR-ZGDQGXFDSA-N
MW554.69 g/mol
LogP4.14
Rot. Bonds6

About [(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

[(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 (PubChem CID 57036578) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57036578
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name[(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
SMILESCC(=O)CN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C34H38N2O5/c1-21(2)19-36(30(39)15-10-24-8-6-5-7-9-24)27-13-12-26-28-18-25-11-14-29(40-23(4)38)32-31(25)34(26,33(27)41-32)16-17-35(28)20-22(3)37/h5-9,11,14,21,26-28,33H,12-13,16-20H2,1-4H3/t26-,27-,28+,33-,34-/m0/s1
InChIKeyPQFOFRTYDOILDR-ZGDQGXFDSA-N
XLogP4.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 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-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
[(4R,4aR,7R,7aR,12bS)-7-[ethyl-(6-oxo-6-phenylhexanoyl)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 57018657
[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,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[2-methylpropyl-(6-oxo-6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57109721
[(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)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 57076916
[(4R,4aR,7S,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)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 57153871
[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-7-[methyl-[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-9-yl] acetate
CID 57309732
[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639373
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 20639117
N-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-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-enamide
CID 57181717
[(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 22884693

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)CN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@@H](N(CC(C)C)C(=O)C#Cc2ccccc2)CC[C@H]3[C@H]1C5.
What is the InChIKey of [(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?
The InChIKey is PQFOFRTYDOILDR-ZGDQGXFDSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-21(2)19-36(30(39)15-10-24-8-6-5-7-9-24)27-13-12-26-28-18-25-11-14-29(40-23(4)38)32-31(25)34(26,33(27)41-32)16-17-35(28)20-22(3)37/h5-9,11,14,21,26-28,33H,12-13,16-20H2,1-4H3/t26-,27-,28+,33-,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 554.69 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57036578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).