2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid

C21H24N4O4 — CID 166619103

IUPAC2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(c1cc(C(=O)O)c3ccccc3n1)CC2
InChIInChI=1S/C21H24N4O4/c1-13(2)12-25-20(29)23-19(28)21(25)7-9-24(10-8-21)17-11-15(18(26)27)14-5-3-4-6-16(14)22-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,27)(H,23,28,29)
InChIKeyUISMSZDNCQCJCO-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.48
Rot. Bonds4

About 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid

2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid (PubChem CID 166619103) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid
PubChem CID166619103
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid
SMILESCC(C)CN1C(=O)NC(=O)C12CCN(c1cc(C(=O)O)c3ccccc3n1)CC2
InChIInChI=1S/C21H24N4O4/c1-13(2)12-25-20(29)23-19(28)21(25)7-9-24(10-8-21)17-11-15(18(26)27)14-5-3-4-6-16(14)22-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,27)(H,23,28,29)
InChIKeyUISMSZDNCQCJCO-UHFFFAOYSA-N
XLogP2.48
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(7-fluoro-4-methylquinolin-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427398
2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 81108049
8-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165421028
2-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)quinoline-4-carboxamide;hydrochloride
CID 154888897
2-morpholin-4-yl-N-(1-morpholin-4-ylpropan-2-yl)quinoline-4-carboxamide
CID 46975816
2-[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]quinoline-4-carboxylic acid
CID 97200460
2-piperidin-1-ylquinoline-4-carboxamide
CID 22481833
2-(4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)quinoline-4-carboxamide
CID 146041384
8-[2-(3-methoxyphenoxy)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165420308
N-cyclopropyl-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]quinoline-4-carboxamide
CID 133486230
1-[1'-(4-methylquinolin-2-yl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
CID 72937377
2-[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]quinoline-4-carboxylic acid;formic acid
CID 163333635

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid (CID 166619103) is 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid is CC(C)CN1C(=O)NC(=O)C12CCN(c1cc(C(=O)O)c3ccccc3n1)CC2.
What is the InChIKey of 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid?
The InChIKey is UISMSZDNCQCJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13(2)12-25-20(29)23-19(28)21(25)7-9-24(10-8-21)17-11-15(18(26)27)14-5-3-4-6-16(14)22-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,26,27)(H,23,28,29).
What are the key properties of 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid?
2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 166619103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).