2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C25H28N2O3 — CID 2949152

IUPAC2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H28N2O3/c1-14-6-9-17(10-7-14)27-24(29)21-16(3)26-18-12-25(4,5)13-19(28)22(18)23(21)20-11-8-15(2)30-20/h6-11,23,26H,12-13H2,1-5H3,(H,27,29)
InChIKeyYFXRCFUGEPZMIY-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.14
Rot. Bonds3

About 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2949152) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2949152
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H28N2O3/c1-14-6-9-17(10-7-14)27-24(29)21-16(3)26-18-12-25(4,5)13-19(28)22(18)23(21)20-11-8-15(2)30-20/h6-11,23,26H,12-13H2,1-5H3,(H,27,29)
InChIKeyYFXRCFUGEPZMIY-UHFFFAOYSA-N
XLogP5.14
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2949152) is 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is YFXRCFUGEPZMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-14-6-9-17(10-7-14)27-24(29)21-16(3)26-18-12-25(4,5)13-19(28)22(18)23(21)20-11-8-15(2)30-20/h6-11,23,26H,12-13H2,1-5H3,(H,27,29).
What are the key properties of 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2949152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).