tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate

C28H32N2O4 — CID 135179386

IUPACtert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate
SMILESCC1=CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4ccncc4)cc3cc21
InChIInChI=1S/C28H32N2O4/c1-18-17-28(5,6)30(13-7-8-25(31)34-27(2,3)4)23-16-24-20(14-21(18)23)15-22(26(32)33-24)19-9-11-29-12-10-19/h9-12,14-17H,7-8,13H2,1-6H3
InChIKeyAMCWJOFRFMOWNB-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.98
Rot. Bonds5

About tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate

tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate (PubChem CID 135179386) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate
PubChem CID135179386
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Nametert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate
SMILESCC1=CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4ccncc4)cc3cc21
InChIInChI=1S/C28H32N2O4/c1-18-17-28(5,6)30(13-7-8-25(31)34-27(2,3)4)23-16-24-20(14-21(18)23)15-22(26(32)33-24)19-9-11-29-12-10-19/h9-12,14-17H,7-8,13H2,1-6H3
InChIKeyAMCWJOFRFMOWNB-UHFFFAOYSA-N
XLogP5.98
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate
CID 90327239
9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylic acid;methyl 9-ethyl-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinoline-3-carboxylate
CID 160686131
3-acetyl-6,8,8,9-tetramethylpyrano[3,2-g]quinolin-2-one
CID 118986597
[9-[4-(2,5-dihydroxypyrrol-1-yl)-4-oxobutyl]-8,8-dimethyl-2-oxo-3-[1-(3,3,4,4-tetrafluoro-2,5-dioxocyclopentyl)pyridin-1-ium-4-yl]pyrano[3,2-g]quinolin-6-yl]methyl dihydrogen phosphate
CID 123548121
6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
CID 160845239
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
[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate
CID 167096829
7-[3-(dimethylamino)propoxy]-3-pyridin-4-ylchromen-2-one
CID 23618487
8-amino-3-pyridin-4-ylbenzo[g]chromen-2-one
CID 137366832
CID 58350945
CID 58350945
tert-butyl 3-(5-methylpyrazol-1-yl)propanoate
CID 116662728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate?
The IUPAC name of tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate (CID 135179386) is tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate.
What is the SMILES notation for tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate?
The canonical SMILES for tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate is CC1=CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4ccncc4)cc3cc21.
What is the InChIKey of tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate?
The InChIKey is AMCWJOFRFMOWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-18-17-28(5,6)30(13-7-8-25(31)34-27(2,3)4)23-16-24-20(14-21(18)23)15-22(26(32)33-24)19-9-11-29-12-10-19/h9-12,14-17H,7-8,13H2,1-6H3.
What are the key properties of tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate?
tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate has a molecular weight of 460.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate is sourced from PubChem (CID 135179386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).