(2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid

C17H19N3O5 — CID 125132965

IUPAC(2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCC[C@H]3C(=O)O)ccc2c1=O
InChIInChI=1S/C17H19N3O5/c1-2-19-15(22)11-7-6-10(9-12(11)18-17(19)25)14(21)20-8-4-3-5-13(20)16(23)24/h6-7,9,13H,2-5,8H2,1H3,(H,18,25)(H,23,24)/t13-/m0/s1
InChIKeyZSHPOUVEZJWQFN-ZDUSSCGKSA-N
MW345.36 g/mol
LogP0.79
Rot. Bonds3

About (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid (PubChem CID 125132965) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid
PubChem CID125132965
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCC[C@H]3C(=O)O)ccc2c1=O
InChIInChI=1S/C17H19N3O5/c1-2-19-15(22)11-7-6-10(9-12(11)18-17(19)25)14(21)20-8-4-3-5-13(20)16(23)24/h6-7,9,13H,2-5,8H2,1H3,(H,18,25)(H,23,24)/t13-/m0/s1
InChIKeyZSHPOUVEZJWQFN-ZDUSSCGKSA-N
XLogP0.79
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-7-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 119649230
7-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 52535540
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 119176148
3-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136580955
3-ethyl-7-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 119539121
3-ethyl-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1H-quinazoline-7-carboxamide
CID 55810948
7-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 55813211
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
7-[4-(3-aminopropoxy)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione;hydrochloride
CID 119662095
1-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539179
(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
CID 66263146

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid (CID 125132965) is (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid is CCn1c(=O)[nH]c2cc(C(=O)N3CCCC[C@H]3C(=O)O)ccc2c1=O.
What is the InChIKey of (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is ZSHPOUVEZJWQFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-2-19-15(22)11-7-6-10(9-12(11)18-17(19)25)14(21)20-8-4-3-5-13(20)16(23)24/h6-7,9,13H,2-5,8H2,1H3,(H,18,25)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 125132965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).