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

C22H19BrN4O4 — CID 1348842

IUPAC(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H19BrN4O4/c1-12-19(22(29)26-18-10-7-14(23)11-24-18)20(13-5-8-15(9-6-13)27(30)31)21-16(25-12)3-2-4-17(21)28/h5-11,20,25H,2-4H2,1H3,(H,24,26,29)/t20-/m0/s1
InChIKeySRLOTLLUBBXQCC-FQEVSTJZSA-N
MW483.32 g/mol
LogP4.36
Rot. Bonds4

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

(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1348842) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID1348842
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H19BrN4O4/c1-12-19(22(29)26-18-10-7-14(23)11-24-18)20(13-5-8-15(9-6-13)27(30)31)21-16(25-12)3-2-4-17(21)28/h5-11,20,25H,2-4H2,1H3,(H,24,26,29)/t20-/m0/s1
InChIKeySRLOTLLUBBXQCC-FQEVSTJZSA-N
XLogP4.36
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022568
(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022458
N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4989523
(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92844182
N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3706938
(4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230404
(4R)-4-(4-bromophenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022569
4-(4-bromophenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4174216
(4R)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1223831
(4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848336
(4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230529
(4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023004

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1348842) is (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is SRLOTLLUBBXQCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c1-12-19(22(29)26-18-10-7-14(23)11-24-18)20(13-5-8-15(9-6-13)27(30)31)21-16(25-12)3-2-4-17(21)28/h5-11,20,25H,2-4H2,1H3,(H,24,26,29)/t20-/m0/s1.
What are the key properties of (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 483.32 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1348842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).