N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C23H24BrN3O2S — CID 3301431

IUPACN-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)C(c2sccc2C)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H24BrN3O2S/c1-12-7-8-30-21(12)20-18(22(29)27-17-6-5-14(24)11-25-17)13(2)26-15-9-23(3,4)10-16(28)19(15)20/h5-8,11,20,26H,9-10H2,1-4H3,(H,25,27,29)
InChIKeySKSDTIQMKLXXGO-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.46
Rot. Bonds3

About N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 3301431) has the molecular formula C23H24BrN3O2S and a molecular weight of 486.44 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID3301431
Molecular FormulaC23H24BrN3O2S
Molecular Weight486.44 g/mol
Exact Mass485.08
IUPAC NameN-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cn2)C(c2sccc2C)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H24BrN3O2S/c1-12-7-8-30-21(12)20-18(22(29)27-17-6-5-14(24)11-25-17)13(2)26-15-9-23(3,4)10-16(28)19(15)20/h5-8,11,20,26H,9-10H2,1-4H3,(H,25,27,29)
InChIKeySKSDTIQMKLXXGO-UHFFFAOYSA-N
XLogP5.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3475823
N-(5-bromo-2-pyridinyl)-4-(4-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 46906640
N-(2-fluorophenyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23889132
(4R,7S)-2-methyl-N-(5-methyl-2-pyridinyl)-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1225636
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1348953
(4R)-4-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022568
2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2908392
(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022458
(4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848385
(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 99657056
(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1348842
(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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 3301431) is N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2sccc2C)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is SKSDTIQMKLXXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2S/c1-12-7-8-30-21(12)20-18(22(29)27-17-6-5-14(24)11-25-17)13(2)26-15-9-23(3,4)10-16(28)19(15)20/h5-8,11,20,26H,9-10H2,1-4H3,(H,25,27,29).
What are the key properties of N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 3301431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).