(3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one

C44H44Br2N2O4 — CID 139123960

IUPAC(3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one
SMILESCC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)[C@@](C)(c2ccc(C)cc2)C1.CC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)[C@](C)(c2ccc(C)cc2)C1
InChIInChI=1S/2C22H22BrNO2/c2*1-14-5-7-17(8-6-14)22(4)13-20(16(3)25)15(2)24(21(22)26)19-11-9-18(23)10-12-19/h2*5-12H,13H2,1-4H3/t2*22-/m10/s1
InChIKeyGMNXYRDKCBVFBH-IKXJNKEISA-N
MW824.65 g/mol
LogP10.63
Rot. Bonds6

About (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one

(3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one (PubChem CID 139123960) has the molecular formula C44H44Br2N2O4 and a molecular weight of 824.65 g/mol. Its IUPAC name is (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one.

Molecular Properties

Compound Name(3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one
PubChem CID139123960
Molecular FormulaC44H44Br2N2O4
Molecular Weight824.65 g/mol
Exact Mass822.17
IUPAC Name(3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one
SMILESCC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)[C@@](C)(c2ccc(C)cc2)C1.CC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)[C@](C)(c2ccc(C)cc2)C1
InChIInChI=1S/2C22H22BrNO2/c2*1-14-5-7-17(8-6-14)22(4)13-20(16(3)25)15(2)24(21(22)26)19-11-9-18(23)10-12-19/h2*5-12H,13H2,1-4H3/t2*22-/m10/s1
InChIKeyGMNXYRDKCBVFBH-IKXJNKEISA-N
XLogP10.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.65
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(4-bromophenyl)-3,3,6,6-tetramethyl-9-naphthalen-2-yl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 71568594
9,9'-(1,4-Phenylene)bis(10-(4-bromophenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydroacridine-1,8(2h,5h,9h,10h)-dione)
CID 76312152
3,3,6,6-Tetramethyl-9-(4-bromophenyl)-10-phenyl-3,4,6,7-tetrahydroacridine-1,8(2h,5h,9h,10h)-dione
CID 101497921
2-[[2-(4-Bromophenylamino)-4,4-dimethyl-6-oxocyclohex-1-enyl]methyl]-3-(4-bromophenylamino)-5,5-dimethylcyclohex-2-enone
CID 129842669
2-Benzyl-4-(4-bromophenyl)-6,6-dimethyl-9-(4-methylphenyl)-5,6,7,9-tetrahydro-1h-pyrrolo[3,4-b]quinoline-1,3,8(2h,4h)-trione
CID 132277926
2-Benzyl-4-(4-bromophenyl)-6,6-dimethyl-9-phenyl-5,6,7,9-tetrahydro-1h-pyrrolo[3,4-b]quinoline-1,3,8(2h,4h)-trione
CID 132279643
(9R)-4-(4-bromophenyl)-2-methyl-9-(4-methylphenyl)-5,6,7,9-tetrahydropyrrolo[3,4-b]quinoline-1,3,8-trione;(9S)-4-(4-bromophenyl)-2-methyl-9-(4-methylphenyl)-5,6,7,9-tetrahydropyrrolo[3,4-b]quinoline-1,3,8-trione
CID 139201915
10-(4-bromophenyl)-3,3,6,6-tetramethyl-9-(4-phenylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 139241883
10-(4-bromophenyl)-3,3,6,6-tetramethyl-9-naphthalen-1-yl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 139241884
10-(4-bromophenyl)-9-(4-phenylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 139241885
10-(4-bromophenyl)-9-[4-[10-(4-bromophenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 139241887
2-Amino-1,4-bis(4-bromophenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxoquinoline-3-carboxamide
CID 146036539

Frequently Asked Questions

What is the IUPAC name of (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one?
The IUPAC name of (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one (CID 139123960) is (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one.
What is the SMILES notation for (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one?
The canonical SMILES for (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one is CC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)[C@@](C)(c2ccc(C)cc2)C1.CC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)[C@](C)(c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one?
The InChIKey is GMNXYRDKCBVFBH-IKXJNKEISA-N. The full InChI is InChI=1S/2C22H22BrNO2/c2*1-14-5-7-17(8-6-14)22(4)13-20(16(3)25)15(2)24(21(22)26)19-11-9-18(23)10-12-19/h2*5-12H,13H2,1-4H3/t2*22-/m10/s1.
What are the key properties of (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one?
(3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one has a molecular weight of 824.65 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one;(3R)-5-acetyl-1-(4-bromophenyl)-3,6-dimethyl-3-(4-methylphenyl)-4H-pyridin-2-one is sourced from PubChem (CID 139123960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).