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]-N-methyl-8-phenyloctanamide

C35H46N2O4 — CID 18393574

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]-N-methyl-8-phenyloctanamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C)C(=O)CCCCCCCc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C35H46N2O4/c1-4-20-37-21-19-35-26-17-18-27(34(35)41-33-30(40-3)23-29(38)25(32(33)35)22-28(26)37)36(2)31(39)16-12-7-5-6-9-13-24-14-10-8-11-15-24/h4,8,10-11,14-15,23,26-28,34,38H,1,5-7,9,12-13,16-22H2,2-3H3/t26-,27+,28+,34-,35-/m0/s1
InChIKeyRGXLAQLUNNTGIS-BNAYZRNVSA-N
MW558.76 g/mol
LogP6.04
Rot. Bonds12

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]-N-methyl-8-phenyloctanamide

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]-N-methyl-8-phenyloctanamide (PubChem CID 18393574) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 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]-N-methyl-8-phenyloctanamide.

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]-N-methyl-8-phenyloctanamide
PubChem CID18393574
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
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]-N-methyl-8-phenyloctanamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C)C(=O)CCCCCCCc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C35H46N2O4/c1-4-20-37-21-19-35-26-17-18-27(34(35)41-33-30(40-3)23-29(38)25(32(33)35)22-28(26)37)36(2)31(39)16-12-7-5-6-9-13-24-14-10-8-11-15-24/h4,8,10-11,14-15,23,26-28,34,38H,1,5-7,9,12-13,16-22H2,2-3H3/t26-,27+,28+,34-,35-/m0/s1
InChIKeyRGXLAQLUNNTGIS-BNAYZRNVSA-N
XLogP6.04
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-N-methyl-8-phenyloctanamide with MolForge

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Related Compounds

N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-8-phenyloctanamide
CID 18393738
[(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)amino]-11-hydroxy-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 18393455
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[6-phenylhexanoyl(3-phenylpropyl)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 18393384
2-[[(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]-(6-phenylhexyl)amino]-1-phenylethanone
CID 70268105
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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide
CID 18393538
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]-6-oxo-6-phenyl-N-propan-2-ylhexanamide
CID 18393567
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-11-phenyl-N-propan-2-ylundecanamide
CID 18393780
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-8-phenyl-N-(3-phenylpropyl)octanamide
CID 18393703
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-phenyl-N-(4-phenylbutyl)hexanamide
CID 18393707
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-6-oxo-6-phenylhexanamide
CID 18393786
[(4R,4aR,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-11-hydroxy-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 70264758
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide
CID 18393789

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]-N-methyl-8-phenyloctanamide?
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]-N-methyl-8-phenyloctanamide (CID 18393574) 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]-N-methyl-8-phenyloctanamide.
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]-N-methyl-8-phenyloctanamide?
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]-N-methyl-8-phenyloctanamide is C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(C)C(=O)CCCCCCCc2ccccc2)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]-N-methyl-8-phenyloctanamide?
The InChIKey is RGXLAQLUNNTGIS-BNAYZRNVSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-4-20-37-21-19-35-26-17-18-27(34(35)41-33-30(40-3)23-29(38)25(32(33)35)22-28(26)37)36(2)31(39)16-12-7-5-6-9-13-24-14-10-8-11-15-24/h4,8,10-11,14-15,23,26-28,34,38H,1,5-7,9,12-13,16-22H2,2-3H3/t26-,27+,28+,34-,35-/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]-N-methyl-8-phenyloctanamide?
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]-N-methyl-8-phenyloctanamide has a molecular weight of 558.76 g/mol, XLogP of 6.04, 12 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]-N-methyl-8-phenyloctanamide is sourced from PubChem (CID 18393574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).