N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

C22H25BrN5O2+ — CID 4749584

IUPACN-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
SMILESCCn1cc(C2C(C(=O)Nc3ccc(Br)c[nH+]3)=C(C)NC3=CCCC(=O)C32)c(C)n1
InChIInChI=1S/C22H24BrN5O2/c1-4-28-11-15(12(2)27-28)20-19(22(30)26-18-9-8-14(23)10-24-18)13(3)25-16-6-5-7-17(29)21(16)20/h6,8-11,20-21,25H,4-5,7H2,1-3H3,(H,24,26,30)/p+1
InChIKeyQAXONTWAKDCYOJ-UHFFFAOYSA-O
MW471.38 g/mol
LogP3.25
Rot. Bonds4

About N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4749584) has the molecular formula C22H25BrN5O2+ and a molecular weight of 471.38 g/mol. Its IUPAC name is N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID4749584
Molecular FormulaC22H25BrN5O2+
Molecular Weight471.38 g/mol
Exact Mass470.12
IUPAC NameN-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
SMILESCCn1cc(C2C(C(=O)Nc3ccc(Br)c[nH+]3)=C(C)NC3=CCCC(=O)C32)c(C)n1
InChIInChI=1S/C22H24BrN5O2/c1-4-28-11-15(12(2)27-28)20-19(22(30)26-18-9-8-14(23)10-24-18)13(3)25-16-6-5-7-17(29)21(16)20/h6,8-11,20-21,25H,4-5,7H2,1-3H3,(H,24,26,30)/p+1
InChIKeyQAXONTWAKDCYOJ-UHFFFAOYSA-O
XLogP3.25
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4079042
methyl (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51416486
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
methyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4200119
(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
propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3503357
2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623
2-methyl-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749789
(2R,4S)-2-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 51673907
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402
ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
CID 2354204
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5045436

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (CID 4749584) is N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is CCn1cc(C2C(C(=O)Nc3ccc(Br)c[nH+]3)=C(C)NC3=CCCC(=O)C32)c(C)n1.
What is the InChIKey of N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is QAXONTWAKDCYOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24BrN5O2/c1-4-28-11-15(12(2)27-28)20-19(22(30)26-18-9-8-14(23)10-24-18)13(3)25-16-6-5-7-17(29)21(16)20/h6,8-11,20-21,25H,4-5,7H2,1-3H3,(H,24,26,30)/p+1.
What are the key properties of N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?
N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopyridin-1-ium-2-yl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4749584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).