(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate

C14H14N4O4 — CID 154795149

IUPAC(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCN1C(=O)CCc2cc(C(=O)OCc3n[nH]c(=O)[nH]3)ccc21
InChIInChI=1S/C14H14N4O4/c1-18-10-4-2-9(6-8(10)3-5-12(18)19)13(20)22-7-11-15-14(21)17-16-11/h2,4,6H,3,5,7H2,1H3,(H2,15,16,17,21)
InChIKeyLSYMYZGTJOOGHS-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.36
Rot. Bonds3

About (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate

(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate (PubChem CID 154795149) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate.

Molecular Properties

Compound Name(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
PubChem CID154795149
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCN1C(=O)CCc2cc(C(=O)OCc3n[nH]c(=O)[nH]3)ccc21
InChIInChI=1S/C14H14N4O4/c1-18-10-4-2-9(6-8(10)3-5-12(18)19)13(20)22-7-11-15-14(21)17-16-11/h2,4,6H,3,5,7H2,1H3,(H2,15,16,17,21)
InChIKeyLSYMYZGTJOOGHS-UHFFFAOYSA-N
XLogP0.36
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxypropyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
CID 116863021
3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
CID 116822726
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
CID 82294637
6-(3-amino-2-hydroxypropanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116826594
1-methyl-6-(1-methylcyclopropanecarbonyl)-3,4-dihydroquinolin-2-one
CID 82293701
1-methyl-6-prop-2-enoyl-3,4-dihydroquinolin-2-one
CID 82284659
6-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116921112
6-(4-aminopentanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116916203
methyl 3-amino-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoate
CID 116940125
1-methyl-6-[2-[(5-methyl-2-pyridinyl)oxy]acetyl]-3,4-dihydroquinolin-2-one
CID 84590061
6-(4-bromobenzoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63096081
5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5-oxopentanoic acid
CID 63095218

Frequently Asked Questions

What is the IUPAC name of (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The IUPAC name of (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate (CID 154795149) is (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate.
What is the SMILES notation for (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The canonical SMILES for (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate is CN1C(=O)CCc2cc(C(=O)OCc3n[nH]c(=O)[nH]3)ccc21.
What is the InChIKey of (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The InChIKey is LSYMYZGTJOOGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-18-10-4-2-9(6-8(10)3-5-12(18)19)13(20)22-7-11-15-14(21)17-16-11/h2,4,6H,3,5,7H2,1H3,(H2,15,16,17,21).
What are the key properties of (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl 1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate is sourced from PubChem (CID 154795149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).