(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C24H23BrN2O3 — CID 1014765

IUPAC(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br
InChIInChI=1S/C24H23BrN2O3/c1-14-21(24(29)27-17-10-5-6-13-20(17)30-2)22(15-8-3-4-9-16(15)25)23-18(26-14)11-7-12-19(23)28/h3-6,8-10,13,22,26H,7,11-12H2,1-2H3,(H,27,29)/t22-/m1/s1
InChIKeyJUYWNGREHFBBJM-JOCHJYFZSA-N
MW467.36 g/mol
LogP5.06
Rot. Bonds4

About (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1014765) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1014765
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br
InChIInChI=1S/C24H23BrN2O3/c1-14-21(24(29)27-17-10-5-6-13-20(17)30-2)22(15-8-3-4-9-16(15)25)23-18(26-14)11-7-12-19(23)28/h3-6,8-10,13,22,26H,7,11-12H2,1-2H3,(H,27,29)/t22-/m1/s1
InChIKeyJUYWNGREHFBBJM-JOCHJYFZSA-N
XLogP5.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3142548
4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3142920
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1135339
(4R)-4-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1039515
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562
(4R)-4-(2-methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022641
(4S)-N-(2-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51420056
(4R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023487
cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367719
4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142928
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230511
(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996866

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1014765) is (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br.
What is the InChIKey of (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is JUYWNGREHFBBJM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-14-21(24(29)27-17-10-5-6-13-20(17)30-2)22(15-8-3-4-9-16(15)25)23-18(26-14)11-7-12-19(23)28/h3-6,8-10,13,22,26H,7,11-12H2,1-2H3,(H,27,29)/t22-/m1/s1.
What are the key properties of (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 467.36 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1014765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).