N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C25H32N4O3 — CID 56559994

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc4c([nH]c3=O)CC(C)(C)CC4=O)c(C)c2)CC1
InChIInChI=1S/C25H32N4O3/c1-5-28-8-10-29(11-9-28)17-6-7-20(16(2)12-17)26-23(31)19-13-18-21(27-24(19)32)14-25(3,4)15-22(18)30/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyKPVLGEZBPGFXHM-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.23
Rot. Bonds4

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56559994) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
PubChem CID56559994
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc4c([nH]c3=O)CC(C)(C)CC4=O)c(C)c2)CC1
InChIInChI=1S/C25H32N4O3/c1-5-28-8-10-29(11-9-28)17-6-7-20(16(2)12-17)26-23(31)19-13-18-21(27-24(19)32)14-25(3,4)15-22(18)30/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyKPVLGEZBPGFXHM-UHFFFAOYSA-N
XLogP3.23
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-N-(2-methyl-4-morpholin-4-ylphenyl)-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56563264
7,7-dimethyl-2,5-dioxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56565626
N-(4-iodophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56559812
7,7-dimethyl-2,5-dioxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56561600
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24571066
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[2-(4-carbamoylpiperidin-1-yl)phenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56566792
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56560086
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 78776043
methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]thiophene-2-carboxylate
CID 53007883
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56559994) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CCN1CCN(c2ccc(NC(=O)c3cc4c([nH]c3=O)CC(C)(C)CC4=O)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The InChIKey is KPVLGEZBPGFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-28-8-10-29(11-9-28)17-6-7-20(16(2)12-17)26-23(31)19-13-18-21(27-24(19)32)14-25(3,4)15-22(18)30/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56559994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).