(4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one

C30H31ClN2O2 — CID 102525874

IUPAC(4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
SMILESCOc1ccc(C(Nc2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C[C@H]3CCC=C[C@H]32)cc1
InChIInChI=1S/C30H31ClN2O2/c1-20-7-15-25(16-8-20)33-19-22-5-3-4-6-27(22)28(30(33)34)29(21-9-17-26(35-2)18-10-21)32-24-13-11-23(31)12-14-24/h4,6-18,22,27-29,32H,3,5,19H2,1-2H3/t22-,27-,28+,29?/m1/s1
InChIKeyLRLWCWZYZLWFFQ-JCBUAZINSA-N
MW487.04 g/mol
LogP7.06
Rot. Bonds6

About (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one

(4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one (PubChem CID 102525874) has the molecular formula C30H31ClN2O2 and a molecular weight of 487.04 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
PubChem CID102525874
Molecular FormulaC30H31ClN2O2
Molecular Weight487.04 g/mol
Exact Mass486.21
IUPAC Name(4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
SMILESCOc1ccc(C(Nc2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C[C@H]3CCC=C[C@H]32)cc1
InChIInChI=1S/C30H31ClN2O2/c1-20-7-15-25(16-8-20)33-19-22-5-3-4-6-27(22)28(30(33)34)29(21-9-17-26(35-2)18-10-21)32-24-13-11-23(31)12-14-24/h4,6-18,22,27-29,32H,3,5,19H2,1-2H3/t22-,27-,28+,29?/m1/s1
InChIKeyLRLWCWZYZLWFFQ-JCBUAZINSA-N
XLogP7.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one with MolForge

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Related Compounds

(4R,4aS,8aR)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
CID 102525873
(4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
CID 102525876
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 84777227
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
CID 63477376
N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 162409373
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
3-(4-chlorophenyl)-3-(4-methoxyanilino)-2-methylpropan-1-ol
CID 72751636
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 43764004
4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
CID 101208168

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
The IUPAC name of (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one (CID 102525874) is (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one.
What is the SMILES notation for (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
The canonical SMILES for (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one is COc1ccc(C(Nc2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C[C@H]3CCC=C[C@H]32)cc1.
What is the InChIKey of (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
The InChIKey is LRLWCWZYZLWFFQ-JCBUAZINSA-N. The full InChI is InChI=1S/C30H31ClN2O2/c1-20-7-15-25(16-8-20)33-19-22-5-3-4-6-27(22)28(30(33)34)29(21-9-17-26(35-2)18-10-21)32-24-13-11-23(31)12-14-24/h4,6-18,22,27-29,32H,3,5,19H2,1-2H3/t22-,27-,28+,29?/m1/s1.
What are the key properties of (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
(4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one has a molecular weight of 487.04 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-[(4-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one is sourced from PubChem (CID 102525874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).