3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

C16H17N3O4 — CID 119257047

IUPAC3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2cnc3ccccc3c2=O)C1
InChIInChI=1S/C16H17N3O4/c1-16(15(22)23)6-7-18(9-16)13(20)8-19-10-17-12-5-3-2-4-11(12)14(19)21/h2-5,10H,6-9H2,1H3,(H,22,23)
InChIKeyDVCQTNQCGQBYST-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.72
Rot. Bonds3

About 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119257047) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119257047
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2cnc3ccccc3c2=O)C1
InChIInChI=1S/C16H17N3O4/c1-16(15(22)23)6-7-18(9-16)13(20)8-19-10-17-12-5-3-2-4-11(12)14(19)21/h2-5,10H,6-9H2,1H3,(H,22,23)
InChIKeyDVCQTNQCGQBYST-UHFFFAOYSA-N
XLogP0.72
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119256435
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 91777595
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
1'-[2-(4-oxoquinazolin-3-yl)acetyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46959542
3-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 134012425
3-[2-oxo-2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]quinazolin-4-one
CID 122329221
3-[2-[4-(2-hydroxybutyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 56803097
3-[3-[(5S)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl]quinazolin-4-one
CID 95201784
3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119257393
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136795

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119257047) is 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Cn2cnc3ccccc3c2=O)C1.
What is the InChIKey of 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DVCQTNQCGQBYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-16(15(22)23)6-7-18(9-16)13(20)8-19-10-17-12-5-3-2-4-11(12)14(19)21/h2-5,10H,6-9H2,1H3,(H,22,23).
What are the key properties of 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).