N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

C32H36N2O4 — CID 20639135

IUPACN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C)c(C)c2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C32H36N2O4/c1-6-14-34-15-13-32-23-10-11-24(33(4)28(36)12-9-21-8-7-19(2)20(3)16-21)31(32)38-30-27(37-5)18-26(35)22(29(30)32)17-25(23)34/h6-8,16,18,23-25,31,35H,1,10-11,13-15,17H2,2-5H3/t23-,24+,25+,31-,32-/m0/s1
InChIKeyUXBXJJGQZWWQOL-LUJPSCLESA-N
MW512.65 g/mol
LogP4.12
Rot. Bonds4

About N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (PubChem CID 20639135) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
PubChem CID20639135
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C)c(C)c2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C32H36N2O4/c1-6-14-34-15-13-32-23-10-11-24(33(4)28(36)12-9-21-8-7-19(2)20(3)16-21)31(32)38-30-27(37-5)18-26(35)22(29(30)32)17-25(23)34/h6-8,16,18,23-25,31,35H,1,10-11,13-15,17H2,2-5H3/t23-,24+,25+,31-,32-/m0/s1
InChIKeyUXBXJJGQZWWQOL-LUJPSCLESA-N
XLogP4.12
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (CID 20639135) is N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C)c(C)c2)CC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
The InChIKey is UXBXJJGQZWWQOL-LUJPSCLESA-N. The full InChI is InChI=1S/C32H36N2O4/c1-6-14-34-15-13-32-23-10-11-24(33(4)28(36)12-9-21-8-7-19(2)20(3)16-21)31(32)38-30-27(37-5)18-26(35)22(29(30)32)17-25(23)34/h6-8,16,18,23-25,31,35H,1,10-11,13-15,17H2,2-5H3/t23-,24+,25+,31-,32-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide has a molecular weight of 512.65 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is sourced from PubChem (CID 20639135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).