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

C25H25N3O4 — CID 95166808

IUPAC(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H25N3O4/c1-15-21(24(30)27-17-7-5-4-6-8-17)22(16-9-11-18(12-10-16)28(31)32)23-19(26-15)13-25(2,3)14-20(23)29/h4-12,22,26H,13-14H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyHJKJCTRNRMHHIU-JOCHJYFZSA-N
MW431.49 g/mol
LogP4.84
Rot. Bonds4

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

(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 95166808) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID95166808
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H25N3O4/c1-15-21(24(30)27-17-7-5-4-6-8-17)22(16-9-11-18(12-10-16)28(31)32)23-19(26-15)13-25(2,3)14-20(23)29/h4-12,22,26H,13-14H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyHJKJCTRNRMHHIU-JOCHJYFZSA-N
XLogP4.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 46949361
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
2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900161
(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848339
(4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1146351
(4S)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848380
N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902159
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899
N-(2-fluorophenyl)-4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2901043
4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2893322
4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23917015

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 95166808) is (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is HJKJCTRNRMHHIU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15-21(24(30)27-17-7-5-4-6-8-17)22(16-9-11-18(12-10-16)28(31)32)23-19(26-15)13-25(2,3)14-20(23)29/h4-12,22,26H,13-14H2,1-3H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 95166808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).