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

C43H54N2O4 — CID 18393707

IUPACN-[(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
SMILESCOc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCCc4ccccc4)C(=O)CCCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChIInChI=1S/C43H54N2O4/c1-48-38-28-37(46)33-27-36-34-22-23-35(42-43(34,40(33)41(38)49-42)24-26-44(36)29-32-20-21-32)45(25-12-11-18-31-15-7-3-8-16-31)39(47)19-10-4-9-17-30-13-5-2-6-14-30/h2-3,5-8,13-16,28,32,34-36,42,46H,4,9-12,17-27,29H2,1H3/t34-,35-,36+,42-,43-/m0/s1
InChIKeySRTQTWOOOGWCJY-YQNTVWOCSA-N
MW662.92 g/mol
LogP7.87
Rot. Bonds15

About 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

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 (PubChem CID 18393707) has the molecular formula C43H54N2O4 and a molecular weight of 662.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID18393707
Molecular FormulaC43H54N2O4
Molecular Weight662.92 g/mol
Exact Mass662.41
IUPAC NameN-[(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
SMILESCOc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCCc4ccccc4)C(=O)CCCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChIInChI=1S/C43H54N2O4/c1-48-38-28-37(46)33-27-36-34-22-23-35(42-43(34,40(33)41(38)49-42)24-26-44(36)29-32-20-21-32)45(25-12-11-18-31-15-7-3-8-16-31)39(47)19-10-4-9-17-30-13-5-2-6-14-30/h2-3,5-8,13-16,28,32,34-36,42,46H,4,9-12,17-27,29H2,1H3/t34-,35-,36+,42-,43-/m0/s1
InChIKeySRTQTWOOOGWCJY-YQNTVWOCSA-N
XLogP7.87
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-8-phenyl-N-(3-phenylpropyl)octanamide
CID 18393703
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
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]-6-oxo-6-phenyl-N-(4-phenylbutyl)hexanamide
CID 18393756
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[4-phenylbutyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393652
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]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide
CID 18393702
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,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393608
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-(4-phenylbutyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393650
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
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393651
2-[[(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-phenylhexyl)amino]-1-phenylethanone
CID 70267480
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-[2-methylpropyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
CID 70267493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(O)c2c3c1O[C@H]1[C@@H](N(CCCCc4ccccc4)C(=O)CCCCCc4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.
What is the InChIKey of 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?
The InChIKey is SRTQTWOOOGWCJY-YQNTVWOCSA-N. The full InChI is InChI=1S/C43H54N2O4/c1-48-38-28-37(46)33-27-36-34-22-23-35(42-43(34,40(33)41(38)49-42)24-26-44(36)29-32-20-21-32)45(25-12-11-18-31-15-7-3-8-16-31)39(47)19-10-4-9-17-30-13-5-2-6-14-30/h2-3,5-8,13-16,28,32,34-36,42,46H,4,9-12,17-27,29H2,1H3/t34-,35-,36+,42-,43-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 662.92 g/mol, XLogP of 7.87, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18393707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).