4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

C25H29N2O4+ — CID 164531704

IUPAC4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
SMILESCc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc[nH+]1
InChIInChI=1S/C25H28N2O4/c1-15-14-25(3,4)27(9-5-6-23(28)29)21-13-22-18(11-19(15)21)12-20(24(30)31-22)17-7-8-26-16(2)10-17/h7-8,10-13,15H,5-6,9,14H2,1-4H3,(H,28,29)/p+1
InChIKeyLQONWRFLLHNVNK-UHFFFAOYSA-O
MW421.52 g/mol
LogP4.54
Rot. Bonds5

About 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid

4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (PubChem CID 164531704) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.

Molecular Properties

Compound Name4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
PubChem CID164531704
Molecular FormulaC25H29N2O4+
Molecular Weight421.52 g/mol
Exact Mass421.21
IUPAC Name4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
SMILESCc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc[nH+]1
InChIInChI=1S/C25H28N2O4/c1-15-14-25(3,4)27(9-5-6-23(28)29)21-13-22-18(11-19(15)21)12-20(24(30)31-22)17-7-8-26-16(2)10-17/h7-8,10-13,15H,5-6,9,14H2,1-4H3,(H,28,29)/p+1
InChIKeyLQONWRFLLHNVNK-UHFFFAOYSA-O
XLogP4.54
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid
CID 142382159
4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 135150440
4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164531724
4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 98053154
tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate
CID 135179019
4-[3-(1-ethyl-2,6-dimethylpyridin-1-ium-4-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid;9-ethyl-3-[2-methyl-1-(6-oxoheptyl)pyridin-1-ium-4-yl]-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one;4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid;4-[6,8,8-trimethyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164974993
4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164974995
4-(3,7,18,18,20-pentamethyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2(11),3,5,7,9,14,16(21)-octaen-17-yl)butanoic acid
CID 164798304
6,8,8,9-tetramethyl-3-(2-methylbenzoyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 122714350
ethyl (6R)-9-[4-[5-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate
CID 125033009
6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 122714407
4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid
CID 122595720

Frequently Asked Questions

What is the IUPAC name of 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
The IUPAC name of 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid (CID 164531704) is 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid.
What is the SMILES notation for 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
The canonical SMILES for 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is Cc1cc(-c2cc3cc4c(cc3oc2=O)N(CCCC(=O)O)C(C)(C)CC4C)cc[nH+]1.
What is the InChIKey of 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
The InChIKey is LQONWRFLLHNVNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-15-14-25(3,4)27(9-5-6-23(28)29)21-13-22-18(11-19(15)21)12-20(24(30)31-22)17-7-8-26-16(2)10-17/h7-8,10-13,15H,5-6,9,14H2,1-4H3,(H,28,29)/p+1.
What are the key properties of 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid?
4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid has a molecular weight of 421.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 164531704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).