(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

C24H24N4O4 — CID 92848380

IUPAC(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H24N4O4/c1-14-20(23(30)27-19-9-4-5-10-25-19)21(15-7-6-8-16(11-15)28(31)32)22-17(26-14)12-24(2,3)13-18(22)29/h4-11,21,26H,12-13H2,1-3H3,(H,25,27,30)/t21-/m1/s1
InChIKeyGNXIRAFYSBWORE-OAQYLSRUSA-N
MW432.48 g/mol
LogP4.23
Rot. Bonds4

About (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 92848380) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID92848380
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H24N4O4/c1-14-20(23(30)27-19-9-4-5-10-25-19)21(15-7-6-8-16(11-15)28(31)32)22-17(26-14)12-24(2,3)13-18(22)29/h4-11,21,26H,12-13H2,1-3H3,(H,25,27,30)/t21-/m1/s1
InChIKeyGNXIRAFYSBWORE-OAQYLSRUSA-N
XLogP4.23
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.23
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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Launch Full Analysis

Related Compounds

4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2893322
(4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1146351
(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848339
4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2893307
4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3754836
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 46949361
(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 95166808
4-(3-cyanophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 11654794
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014874
(4R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408287
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23832830
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900161

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 92848380) is (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is GNXIRAFYSBWORE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14-20(23(30)27-19-9-4-5-10-25-19)21(15-7-6-8-16(11-15)28(31)32)22-17(26-14)12-24(2,3)13-18(22)29/h4-11,21,26H,12-13H2,1-3H3,(H,25,27,30)/t21-/m1/s1.
What are the key properties of (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 92848380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).