(4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C30H28BrN3O4 — CID 1023018

IUPAC(4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C30H28BrN3O4/c1-17-27(30(36)34-26-12-9-20(31)16-32-26)28(22-11-10-21(37-2)15-25(22)38-3)29-23(33-17)13-19(14-24(29)35)18-7-5-4-6-8-18/h4-12,15-16,19,28,33H,13-14H2,1-3H3,(H,32,34,36)/t19-,28-/m1/s1
InChIKeyFFXQAOYDWOTTMC-WHLCRQNOSA-N
MW574.48 g/mol
LogP5.86
Rot. Bonds6

About (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1023018) has the molecular formula C30H28BrN3O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1023018
Molecular FormulaC30H28BrN3O4
Molecular Weight574.48 g/mol
Exact Mass573.13
IUPAC Name(4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C30H28BrN3O4/c1-17-27(30(36)34-26-12-9-20(31)16-32-26)28(22-11-10-21(37-2)15-25(22)38-3)29-23(33-17)13-19(14-24(29)35)18-7-5-4-6-8-18/h4-12,15-16,19,28,33H,13-14H2,1-3H3,(H,32,34,36)/t19-,28-/m1/s1
InChIKeyFFXQAOYDWOTTMC-WHLCRQNOSA-N
XLogP5.86
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

(4R,7R)-N-(5-bromo-2-pyridinyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023090
4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23775036
(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023620
(4R,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1021038
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360798
4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-N-(5-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23804030
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113418
(4S,7S)-N-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848632
methyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125019
ethyl (4R,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110651
(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022458
propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117579

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1023018) is (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1.
What is the InChIKey of (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is FFXQAOYDWOTTMC-WHLCRQNOSA-N. The full InChI is InChI=1S/C30H28BrN3O4/c1-17-27(30(36)34-26-12-9-20(31)16-32-26)28(22-11-10-21(37-2)15-25(22)38-3)29-23(33-17)13-19(14-24(29)35)18-7-5-4-6-8-18/h4-12,15-16,19,28,33H,13-14H2,1-3H3,(H,32,34,36)/t19-,28-/m1/s1.
What are the key properties of (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 574.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-N-(5-bromo-2-pyridinyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1023018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).