3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one

C21H24N2O4 — CID 135976876

IUPAC3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one
SMILESCCCC(=NOCC)C1=C(O)CC(c2cc3ccccc3[nH]c2=O)CC1=O
InChIInChI=1S/C21H24N2O4/c1-3-7-17(23-27-4-2)20-18(24)11-14(12-19(20)25)15-10-13-8-5-6-9-16(13)22-21(15)26/h5-6,8-10,14,24H,3-4,7,11-12H2,1-2H3,(H,22,26)
InChIKeyGMORUJSXNAQURK-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.98
Rot. Bonds6

About 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one

3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one (PubChem CID 135976876) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one
PubChem CID135976876
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one
SMILESCCCC(=NOCC)C1=C(O)CC(c2cc3ccccc3[nH]c2=O)CC1=O
InChIInChI=1S/C21H24N2O4/c1-3-7-17(23-27-4-2)20-18(24)11-14(12-19(20)25)15-10-13-8-5-6-9-16(13)22-21(15)26/h5-6,8-10,14,24H,3-4,7,11-12H2,1-2H3,(H,22,26)
InChIKeyGMORUJSXNAQURK-UHFFFAOYSA-N
XLogP3.98
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 135815804
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135626451
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 173372278
3-cyclohept-4-en-1-yl-1H-quinolin-2-one
CID 71197719
3-(1-aminopiperidin-4-yl)-1H-quinolin-2-one
CID 71197765
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135602904
ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 58386736
3-hydroxy-2-(1H-indol-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 146459407
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one
CID 135702395
3-hydroxy-1H-quinolin-2-one
CID 162237175
3-hydroxy-1H-quinolin-2-one
CID 818159

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one (CID 135976876) is 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one is CCCC(=NOCC)C1=C(O)CC(c2cc3ccccc3[nH]c2=O)CC1=O.
What is the InChIKey of 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one?
The InChIKey is GMORUJSXNAQURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-7-17(23-27-4-2)20-18(24)11-14(12-19(20)25)15-10-13-8-5-6-9-16(13)22-21(15)26/h5-6,8-10,14,24H,3-4,7,11-12H2,1-2H3,(H,22,26).
What are the key properties of 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one?
3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one has a molecular weight of 368.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one is sourced from PubChem (CID 135976876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).