N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

C30H29BrN3O4+ — CID 4748856

IUPACN-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(OC)c(COc3ccccc3)c2)C1C(=O)Nc1ccc(Br)c[nH+]1
InChIInChI=1S/C30H28BrN3O4/c1-18-27(30(36)34-26-14-12-21(31)16-32-26)28(29-23(33-18)9-6-10-24(29)35)19-11-13-25(37-2)20(15-19)17-38-22-7-4-3-5-8-22/h3-5,7-8,11-16,27-28,33H,1,6,9-10,17H2,2H3,(H,32,34,36)/p+1
InChIKeyIEYKCWCRUZAMRB-UHFFFAOYSA-O
MW575.48 g/mol
LogP5.31
Rot. Bonds7

About N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (PubChem CID 4748856) has the molecular formula C30H29BrN3O4+ and a molecular weight of 575.48 g/mol. Its IUPAC name is N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
PubChem CID4748856
Molecular FormulaC30H29BrN3O4+
Molecular Weight575.48 g/mol
Exact Mass574.13
IUPAC NameN-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(OC)c(COc3ccccc3)c2)C1C(=O)Nc1ccc(Br)c[nH+]1
InChIInChI=1S/C30H28BrN3O4/c1-18-27(30(36)34-26-14-12-21(31)16-32-26)28(29-23(33-18)9-6-10-24(29)35)19-11-13-25(37-2)20(15-19)17-38-22-7-4-3-5-8-22/h3-5,7-8,11-16,27-28,33H,1,6,9-10,17H2,2H3,(H,32,34,36)/p+1
InChIKeyIEYKCWCRUZAMRB-UHFFFAOYSA-O
XLogP5.31
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995844
4-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-2-methylidene-5-oxo-N-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4748811
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4747938
4-(4-ethoxy-3-methoxyphenyl)-2-methylidene-3-(piperidine-1-carbonyl)-1,3,4,6,7,8-hexahydroquinolin-5-one
CID 4102067
4-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749971
N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4748851
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4751757
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4748522
ethyl (4R)-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995904
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3302825
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The IUPAC name of N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (CID 4748856) is N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.
What is the SMILES notation for N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The canonical SMILES for N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is C=C1NC2=C(C(=O)CCC2)C(c2ccc(OC)c(COc3ccccc3)c2)C1C(=O)Nc1ccc(Br)c[nH+]1.
What is the InChIKey of N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The InChIKey is IEYKCWCRUZAMRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28BrN3O4/c1-18-27(30(36)34-26-14-12-21(31)16-32-26)28(29-23(33-18)9-6-10-24(29)35)19-11-13-25(37-2)20(15-19)17-38-22-7-4-3-5-8-22/h3-5,7-8,11-16,27-28,33H,1,6,9-10,17H2,2H3,(H,32,34,36)/p+1.
What are the key properties of N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
N-(5-bromopyridin-1-ium-2-yl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide has a molecular weight of 575.48 g/mol, XLogP of 5.31, 7 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-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is sourced from PubChem (CID 4748856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).