(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C25H26N4O4 — CID 92848339

IUPAC(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H26N4O4/c1-14-9-10-26-20(11-14)28-24(31)21-15(2)27-18-12-25(3,4)13-19(30)23(18)22(21)16-5-7-17(8-6-16)29(32)33/h5-11,22,27H,12-13H2,1-4H3,(H,26,28,31)/t22-/m0/s1
InChIKeyXYQGLFFBDKGHOP-QFIPXVFZSA-N
MW446.51 g/mol
LogP4.54
Rot. Bonds4

About (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 92848339) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID92848339
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H26N4O4/c1-14-9-10-26-20(11-14)28-24(31)21-15(2)27-18-12-25(3,4)13-19(30)23(18)22(21)16-5-7-17(8-6-16)29(32)33/h5-11,22,27H,12-13H2,1-4H3,(H,26,28,31)/t22-/m0/s1
InChIKeyXYQGLFFBDKGHOP-QFIPXVFZSA-N
XLogP4.54
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.54
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

4-(3-cyanophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 11654794
(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 95166808
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-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848380
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23832830
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014874
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)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848355
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900161
(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1224008
4-(2-methoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 15992845
4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23917069

Frequently Asked Questions

What is the IUPAC name of (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 92848339) is (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is XYQGLFFBDKGHOP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-14-9-10-26-20(11-14)28-24(31)21-15(2)27-18-12-25(3,4)13-19(30)23(18)22(21)16-5-7-17(8-6-16)29(32)33/h5-11,22,27H,12-13H2,1-4H3,(H,26,28,31)/t22-/m0/s1.
What are the key properties of (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 92848339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).