tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate

C28H34N2O4 — CID 135179019

IUPACtert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate
SMILESCC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4ccncc4)cc3cc21
InChIInChI=1S/C28H34N2O4/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/h9-12,14-16,18H,7-8,13,17H2,1-6H3
InChIKeyIPCPHXNRYMMDCA-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate

tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate (PubChem CID 135179019) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate
PubChem CID135179019
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nametert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate
SMILESCC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4ccncc4)cc3cc21
InChIInChI=1S/C28H34N2O4/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/h9-12,14-16,18H,7-8,13,17H2,1-6H3
InChIKeyIPCPHXNRYMMDCA-UHFFFAOYSA-N
XLogP6.07
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.07
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-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate
CID 135179386
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-[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
2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid
CID 142382125
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
6,8,8,9-tetramethyl-3-(2-methylbenzoyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 122714350
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
7-[3-(dimethylamino)propoxy]-3-pyridin-4-ylchromen-2-one
CID 23618487
1-ethyl-2,2,4-trimethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202959
6-(12-hydroxydodecyl)-3-phenylpyrano[3,2-c]pyridine-2,7-dione
CID 162356794
9-ethyl-3-(2-methyl-4-pyridinyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one
CID 167121240
7-(6-amino-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)heptane-1,2-diol
CID 59090172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate?
The IUPAC name of 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) is tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[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-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate?
The canonical SMILES for tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate is CC1CC(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-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate?
The InChIKey is IPCPHXNRYMMDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/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/h9-12,14-16,18H,7-8,13,17H2,1-6H3.
What are the key properties of tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate?
tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate has a molecular weight of 462.59 g/mol, XLogP of 6.07, 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-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate is sourced from PubChem (CID 135179019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).