ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C21H26N2O3 — CID 645197

IUPACethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIInChI=1S/C21H26N2O3/c1-6-26-20(25)17-13(3)23-15-10-21(4,5)11-16(24)18(15)19(17)14-9-7-8-12(2)22-14/h7-9,19,23H,6,10-11H2,1-5H3
InChIKeyNWZWLKWHCPYGHL-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.56
Rot. Bonds3

About ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 645197) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID645197
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIInChI=1S/C21H26N2O3/c1-6-26-20(25)17-13(3)23-15-10-21(4,5)11-16(24)18(15)19(17)14-9-7-8-12(2)22-14/h7-9,19,23H,6,10-11H2,1-5H3
InChIKeyNWZWLKWHCPYGHL-UHFFFAOYSA-N
XLogP3.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 645197) is ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1.
What is the InChIKey of ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NWZWLKWHCPYGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-6-26-20(25)17-13(3)23-15-10-21(4,5)11-16(24)18(15)19(17)14-9-7-8-12(2)22-14/h7-9,19,23H,6,10-11H2,1-5H3.
What are the key properties of ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7,7-trimethyl-4-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 645197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).