ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H30N2O3 — CID 45138466

IUPACethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C27H30N2O3/c1-5-19-25(26(31)32-6-2)23(24-21(29-19)15-27(3,4)16-22(24)30)18-12-10-17(11-13-18)20-9-7-8-14-28-20/h7-14,23,29H,5-6,15-16H2,1-4H3
InChIKeyARACGEWDWSGCLO-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.31
Rot. Bonds5

About ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 45138466) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID45138466
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Nameethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C27H30N2O3/c1-5-19-25(26(31)32-6-2)23(24-21(29-19)15-27(3,4)16-22(24)30)18-12-10-17(11-13-18)20-9-7-8-14-28-20/h7-14,23,29H,5-6,15-16H2,1-4H3
InChIKeyARACGEWDWSGCLO-UHFFFAOYSA-N
XLogP5.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 45138466) is ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccn2)cc1.
What is the InChIKey of ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is ARACGEWDWSGCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-5-19-25(26(31)32-6-2)23(24-21(29-19)15-27(3,4)16-22(24)30)18-12-10-17(11-13-18)20-9-7-8-14-28-20/h7-14,23,29H,5-6,15-16H2,1-4H3.
What are the key properties of ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 45138466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).