ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C23H30N2O4 — CID 90962812

IUPACethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOCC1=C(C(=O)OCC)C(c2cccnc2)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C23H30N2O4/c1-5-10-28-14-17-21(22(27)29-6-2)19(15-8-7-9-24-13-15)20-16(25-17)11-23(3,4)12-18(20)26/h7-9,13,19-20H,5-6,10-12,14H2,1-4H3
InChIKeyQGRBECYUTYXBPY-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.87
Rot. Bonds7

About ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate

ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 90962812) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID90962812
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOCC1=C(C(=O)OCC)C(c2cccnc2)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C23H30N2O4/c1-5-10-28-14-17-21(22(27)29-6-2)19(15-8-7-9-24-13-15)20-16(25-17)11-23(3,4)12-18(20)26/h7-9,13,19-20H,5-6,10-12,14H2,1-4H3
InChIKeyQGRBECYUTYXBPY-UHFFFAOYSA-N
XLogP3.87
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91574143
2-(2-aminoethoxymethyl)-N-ethyl-7,7-dimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91119794
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91070747
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91037857
ethyl 2-(2-aminoethoxymethyl)-4-(1H-imidazol-5-yl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91036039
ethyl 2-(2-aminoethoxymethyl)-4-(2-hydroxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91271313
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-quinolin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91078533
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxy-3-pyridinyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91448244
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-nitro-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
CID 90953263
ethyl 2-(2-aminoethoxymethyl)-4-imidazo[1,2-a]pyridin-6-yl-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91385867
ethyl 2-(2-aminoethoxymethyl)-4-imidazo[1,2-a]pyridin-7-yl-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90738519

Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 90962812) is ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCCOCC1=C(C(=O)OCC)C(c2cccnc2)C2C(=O)CC(C)(C)CC2=N1.
What is the InChIKey of ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is QGRBECYUTYXBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-10-28-14-17-21(22(27)29-6-2)19(15-8-7-9-24-13-15)20-16(25-17)11-23(3,4)12-18(20)26/h7-9,13,19-20H,5-6,10-12,14H2,1-4H3.
What are the key properties of ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 90962812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).