7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide

C21H23N5O4 — CID 56562685

IUPAC7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCCCn3nc4ccccn4c3=O)c(=O)[nH]c2C1
InChIInChI=1S/C21H23N5O4/c1-21(2)11-15-13(16(27)12-21)10-14(19(29)23-15)18(28)22-7-5-9-26-20(30)25-8-4-3-6-17(25)24-26/h3-4,6,8,10H,5,7,9,11-12H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyFHCXQFNBMRYQKW-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.16
Rot. Bonds5

About 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide

7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56562685) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide
PubChem CID56562685
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)NCCCn3nc4ccccn4c3=O)c(=O)[nH]c2C1
InChIInChI=1S/C21H23N5O4/c1-21(2)11-15-13(16(27)12-21)10-14(19(29)23-15)18(28)22-7-5-9-26-20(30)25-8-4-3-6-17(25)24-26/h3-4,6,8,10H,5,7,9,11-12H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyFHCXQFNBMRYQKW-UHFFFAOYSA-N
XLogP1.16
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
The IUPAC name of 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56562685) is 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)NCCCn3nc4ccccn4c3=O)c(=O)[nH]c2C1.
What is the InChIKey of 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
The InChIKey is FHCXQFNBMRYQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-21(2)11-15-13(16(27)12-21)10-14(19(29)23-15)18(28)22-7-5-9-26-20(30)25-8-4-3-6-17(25)24-26/h3-4,6,8,10H,5,7,9,11-12H2,1-2H3,(H,22,28)(H,23,29).
What are the key properties of 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,5-dioxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56562685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).