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

C25H28N3O2S+ — CID 4749979

IUPAC2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3cccc[nH+]3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H27N3O2S/c1-15-21(24(30)28-20-7-5-6-12-26-20)22(16-8-10-17(31-4)11-9-16)23-18(27-15)13-25(2,3)14-19(23)29/h5-12,22,27H,13-14H2,1-4H3,(H,26,28,30)/p+1
InChIKeyKOCLNSLPPORYAS-UHFFFAOYSA-O
MW434.59 g/mol
LogP4.47
Rot. Bonds4

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

2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 4749979) has the molecular formula C25H28N3O2S+ and a molecular weight of 434.59 g/mol. Its IUPAC name is 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID4749979
Molecular FormulaC25H28N3O2S+
Molecular Weight434.59 g/mol
Exact Mass434.19
IUPAC Name2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3cccc[nH+]3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H27N3O2S/c1-15-21(24(30)28-20-7-5-6-12-26-20)22(16-8-10-17(31-4)11-9-16)23-18(27-15)13-25(2,3)14-19(23)29/h5-12,22,27H,13-14H2,1-4H3,(H,26,28,30)/p+1
InChIKeyKOCLNSLPPORYAS-UHFFFAOYSA-O
XLogP4.47
TPSA72.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902159
2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 6615681
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
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848650
(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
4-(4-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142904
(4R)-4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1012044
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014874
(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848723

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 4749979) is 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is CSc1ccc(C2C(C(=O)Nc3cccc[nH+]3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is KOCLNSLPPORYAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O2S/c1-15-21(24(30)28-20-7-5-6-12-26-20)22(16-8-10-17(31-4)11-9-16)23-18(27-15)13-25(2,3)14-19(23)29/h5-12,22,27H,13-14H2,1-4H3,(H,26,28,30)/p+1.
What are the key properties of 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide?
2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 434.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 4749979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).