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

C31H34N2O — CID 102525876

IUPAC(4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
SMILESCc1ccc(NC(c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C[C@H]3CCC=C[C@H]32)cc1
InChIInChI=1S/C31H34N2O/c1-21-8-14-24(15-9-21)30(32-26-16-10-22(2)11-17-26)29-28-7-5-4-6-25(28)20-33(31(29)34)27-18-12-23(3)13-19-27/h5,7-19,25,28-30,32H,4,6,20H2,1-3H3/t25-,28-,29+,30?/m1/s1
InChIKeyKVKZNWAIONMFHW-MJDVSBIHSA-N
MW450.63 g/mol
LogP7.01
Rot. Bonds5

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

(4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one (PubChem CID 102525876) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
PubChem CID102525876
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name(4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
SMILESCc1ccc(NC(c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C[C@H]3CCC=C[C@H]32)cc1
InChIInChI=1S/C31H34N2O/c1-21-8-14-24(15-9-21)30(32-26-16-10-22(2)11-17-26)29-28-7-5-4-6-25(28)20-33(31(29)34)27-18-12-23(3)13-19-27/h5,7-19,25,28-30,32H,4,6,20H2,1-3H3/t25-,28-,29+,30?/m1/s1
InChIKeyKVKZNWAIONMFHW-MJDVSBIHSA-N
XLogP7.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-chloroanilino)-(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
CID 102525874
(2S)-2-[(R)-(4-fluorophenyl)-(4-methylanilino)methyl]cyclopentan-1-one
CID 7207153
(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
CID 139241341
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one
CID 122230429
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline
CID 43759158
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 17081842
(3R)-N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 40977067
N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 17201834
5-N-[cyclopropyl-(4-methylphenyl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 43782583

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
The IUPAC name of (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one (CID 102525876) is (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one.
What is the SMILES notation for (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
The canonical SMILES for (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one is Cc1ccc(NC(c2ccc(C)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-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
The InChIKey is KVKZNWAIONMFHW-MJDVSBIHSA-N. The full InChI is InChI=1S/C31H34N2O/c1-21-8-14-24(15-9-21)30(32-26-16-10-22(2)11-17-26)29-28-7-5-4-6-25(28)20-33(31(29)34)27-18-12-23(3)13-19-27/h5,7-19,25,28-30,32H,4,6,20H2,1-3H3/t25-,28-,29+,30?/m1/s1.
What are the key properties of (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one?
(4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one has a molecular weight of 450.63 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-[(4-methylanilino)-(4-methylphenyl)methyl]-2-(4-methylphenyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one is sourced from PubChem (CID 102525876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).