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

C24H27N2O4+ — CID 142382159

IUPAC4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid
SMILESCC1CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)c(-c4cc[nH+]cc4)cc3cc21
InChIInChI=1S/C24H26N2O4/c1-15-14-24(2,3)26(10-4-5-22(27)28)20-13-21-17(11-18(15)20)12-19(23(29)30-21)16-6-8-25-9-7-16/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H,27,28)/p+1
InChIKeyHNMZQZYITTUZJX-UHFFFAOYSA-O
MW407.49 g/mol
LogP4.23
Rot. Bonds5

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

4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid (PubChem CID 142382159) has the molecular formula C24H27N2O4+ and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid.

Molecular Properties

Compound Name4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid
PubChem CID142382159
Molecular FormulaC24H27N2O4+
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid
SMILESCC1CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)c(-c4cc[nH+]cc4)cc3cc21
InChIInChI=1S/C24H26N2O4/c1-15-14-24(2,3)26(10-4-5-22(27)28)20-13-21-17(11-18(15)20)12-19(23(29)30-21)16-6-8-25-9-7-16/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H,27,28)/p+1
InChIKeyHNMZQZYITTUZJX-UHFFFAOYSA-O
XLogP4.23
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.23
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-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164531704
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
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-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 98053154
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
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-(2-methylbenzoyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 122714350
6,8,8,9-tetramethyl-3-(thiophene-2-carbonyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 122714407
2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate
CID 140648912

Frequently Asked Questions

What is the IUPAC name of 4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid?
The IUPAC name of 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) is 4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid.
What is the SMILES notation for 4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid?
The canonical SMILES for 4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid is CC1CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)c(-c4cc[nH+]cc4)cc3cc21.
What is the InChIKey of 4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid?
The InChIKey is HNMZQZYITTUZJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O4/c1-15-14-24(2,3)26(10-4-5-22(27)28)20-13-21-17(11-18(15)20)12-19(23(29)30-21)16-6-8-25-9-7-16/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H,27,28)/p+1.
What are the key properties of 4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid?
4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid has a molecular weight of 407.49 g/mol, XLogP of 4.23, 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-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid is sourced from PubChem (CID 142382159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).