diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C28H30N2O6 — CID 2910257

IUPACdiethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccccc3OC)C2)C1c1ccccn1
InChIInChI=1S/C28H30N2O6/c1-5-35-27(32)22-16(3)30-20-15-18(17-11-7-8-13-21(17)34-4)23(28(33)36-6-2)26(31)25(20)24(22)19-12-9-10-14-29-19/h7-14,18,23-24,30H,5-6,15H2,1-4H3
InChIKeyMTWPHPVDSRXNOV-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.80
Rot. Bonds7

About diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 2910257) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID2910257
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Namediethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccccc3OC)C2)C1c1ccccn1
InChIInChI=1S/C28H30N2O6/c1-5-35-27(32)22-16(3)30-20-15-18(17-11-7-8-13-21(17)34-4)23(28(33)36-6-2)26(31)25(20)24(22)19-12-9-10-14-29-19/h7-14,18,23-24,30H,5-6,15H2,1-4H3
InChIKeyMTWPHPVDSRXNOV-UHFFFAOYSA-N
XLogP3.80
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 2910257) is diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccccc3OC)C2)C1c1ccccn1.
What is the InChIKey of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is MTWPHPVDSRXNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-5-35-27(32)22-16(3)30-20-15-18(17-11-7-8-13-21(17)34-4)23(28(33)36-6-2)26(31)25(20)24(22)19-12-9-10-14-29-19/h7-14,18,23-24,30H,5-6,15H2,1-4H3.
What are the key properties of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 2910257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).