(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione

C26H31NO3 — CID 86736476

IUPAC(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
SMILESCOc1cccc([C@@]23CCCC[C@@H]2C(=O)N(CCCCc2ccccc2)C(=O)C3)c1
InChIInChI=1S/C26H31NO3/c1-30-22-14-9-13-21(18-22)26-16-7-5-15-23(26)25(29)27(24(28)19-26)17-8-6-12-20-10-3-2-4-11-20/h2-4,9-11,13-14,18,23H,5-8,12,15-17,19H2,1H3/t23-,26+/m1/s1
InChIKeyJDKLCDAEMNIKBN-BVAGGSTKSA-N
MW405.54 g/mol
LogP4.91
Rot. Bonds7

About (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione

(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione (PubChem CID 86736476) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione.

Molecular Properties

Compound Name(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
PubChem CID86736476
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
SMILESCOc1cccc([C@@]23CCCC[C@@H]2C(=O)N(CCCCc2ccccc2)C(=O)C3)c1
InChIInChI=1S/C26H31NO3/c1-30-22-14-9-13-21(18-22)26-16-7-5-15-23(26)25(29)27(24(28)19-26)17-8-6-12-20-10-3-2-4-11-20/h2-4,9-11,13-14,18,23H,5-8,12,15-17,19H2,1H3/t23-,26+/m1/s1
InChIKeyJDKLCDAEMNIKBN-BVAGGSTKSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

4a-(3-methoxyphenyl)-2-(oxolan-2-ylmethyl)-5,6,7,7a-tetrahydro-4H-cyclopenta[c]pyridine-1,3-dione
CID 20534391
(4aS,8aR)-2-methyl-4a-phenyl-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione
CID 22807512
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
(1R,5R,9R)-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ol
CID 16756733
N-[(4aR,6S,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 67729040
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
1-(3-methoxyphenyl)-2-[(2-phenylethylamino)methyl]cyclohexan-1-ol
CID 20534814
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
8a-hydroxy-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dione
CID 19435415
2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 118760256

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
The IUPAC name of (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione (CID 86736476) is (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione.
What is the SMILES notation for (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
The canonical SMILES for (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione is COc1cccc([C@@]23CCCC[C@@H]2C(=O)N(CCCCc2ccccc2)C(=O)C3)c1.
What is the InChIKey of (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
The InChIKey is JDKLCDAEMNIKBN-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H31NO3/c1-30-22-14-9-13-21(18-22)26-16-7-5-15-23(26)25(29)27(24(28)19-26)17-8-6-12-20-10-3-2-4-11-20/h2-4,9-11,13-14,18,23H,5-8,12,15-17,19H2,1H3/t23-,26+/m1/s1.
What are the key properties of (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione?
(4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione has a molecular weight of 405.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-(3-methoxyphenyl)-2-(4-phenylbutyl)-4,5,6,7,8,8a-hexahydroisoquinoline-1,3-dione is sourced from PubChem (CID 86736476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).