2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione

C25H27NO3 — CID 135194363

IUPAC2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione
SMILESCOc1ccc(CN2CC=C3C(C)(C)C(=O)CCC3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H27NO3/c1-24(2)21-14-16-26(17-18-9-11-20(29-3)12-10-18)23(28)25(21,15-13-22(24)27)19-7-5-4-6-8-19/h4-12,14H,13,15-17H2,1-3H3
InChIKeyFJQALQMCRJSDMQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.29
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione

2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione (PubChem CID 135194363) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione
PubChem CID135194363
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione
SMILESCOc1ccc(CN2CC=C3C(C)(C)C(=O)CCC3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H27NO3/c1-24(2)21-14-16-26(17-18-9-11-20(29-3)12-10-18)23(28)25(21,15-13-22(24)27)19-7-5-4-6-8-19/h4-12,14H,13,15-17H2,1-3H3
InChIKeyFJQALQMCRJSDMQ-UHFFFAOYSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione with MolForge

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Related Compounds

(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
2-[(Z)-[2-(4-methoxyphenyl)-2-phenylcyclobutylidene]amino]isoindole-1,3-dione
CID 102146832
4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
CID 115100594
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
2-benzyl-8-(4-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 71771055
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336787
(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
CID 130251739
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione (CID 135194363) is 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione is COc1ccc(CN2CC=C3C(C)(C)C(=O)CCC3(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione?
The InChIKey is FJQALQMCRJSDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-24(2)21-14-16-26(17-18-9-11-20(29-3)12-10-18)23(28)25(21,15-13-22(24)27)19-7-5-4-6-8-19/h4-12,14H,13,15-17H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione?
2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione has a molecular weight of 389.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8a-phenyl-7,8-dihydro-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 135194363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).