1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C16H17N3O4 — CID 126776520

IUPAC1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCn2ncc(=O)c3ccccc32)C1
InChIInChI=1S/C16H17N3O4/c20-14-9-17-19(13-4-2-1-3-12(13)14)8-6-15(21)18-7-5-11(10-18)16(22)23/h1-4,9,11H,5-8,10H2,(H,22,23)
InChIKeyOEYBXEYUGYIIJY-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.72
Rot. Bonds4

About 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 126776520) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID126776520
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCn2ncc(=O)c3ccccc32)C1
InChIInChI=1S/C16H17N3O4/c20-14-9-17-19(13-4-2-1-3-12(13)14)8-6-15(21)18-7-5-11(10-18)16(22)23/h1-4,9,11H,5-8,10H2,(H,22,23)
InChIKeyOEYBXEYUGYIIJY-UHFFFAOYSA-N
XLogP0.72
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]cinnolin-4-one
CID 120815195
1-[3-[(2S)-2-cyclopentylpyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 94637302
(2R)-4-[2-(4-oxocinnolin-1-yl)acetyl]morpholine-2-carboxylic acid
CID 129352878
1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9489683
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
1-[2-[4-(4-methylbenzoyl)piperidin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 55956458
1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
CID 94643325
1-[3-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 71860135
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
1-[3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9488517
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
CID 120748083
N-(4-methylphenyl)-3-(4-oxocinnolin-1-yl)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 86934310

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 126776520) is 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCn2ncc(=O)c3ccccc32)C1.
What is the InChIKey of 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OEYBXEYUGYIIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-14-9-17-19(13-4-2-1-3-12(13)14)8-6-15(21)18-7-5-11(10-18)16(22)23/h1-4,9,11H,5-8,10H2,(H,22,23).
What are the key properties of 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126776520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).