1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride

C20H21ClN4O2 — CID 120748083

IUPAC1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C20H20N4O2.ClH/c21-17-12-23(11-16(17)14-6-2-1-3-7-14)20(26)13-24-18-9-5-4-8-15(18)19(25)10-22-24;/h1-10,16-17H,11-13,21H2;1H/t16-,17+;/m0./s1
InChIKeyMRVROPLAFQTWSO-MCJVGQIASA-N
MW384.87 g/mol
LogP1.77
Rot. Bonds3

About 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride

1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride (PubChem CID 120748083) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
PubChem CID120748083
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C20H20N4O2.ClH/c21-17-12-23(11-16(17)14-6-2-1-3-7-14)20(26)13-24-18-9-5-4-8-15(18)19(25)10-22-24;/h1-10,16-17H,11-13,21H2;1H/t16-,17+;/m0./s1
InChIKeyMRVROPLAFQTWSO-MCJVGQIASA-N
XLogP1.77
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride with MolForge

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Related Compounds

1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120746396
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
(2R)-4-[2-(4-oxocinnolin-1-yl)acetyl]morpholine-2-carboxylic acid
CID 129352878
1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 97024362
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride
CID 120747399
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 120749314
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 120749625
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-[2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]cinnolin-4-one
CID 134044292
1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 126776520
3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 120748021

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride?
The IUPAC name of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride (CID 120748083) is 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride.
What is the SMILES notation for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride?
The canonical SMILES for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride is Cl.N[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride?
The InChIKey is MRVROPLAFQTWSO-MCJVGQIASA-N. The full InChI is InChI=1S/C20H20N4O2.ClH/c21-17-12-23(11-16(17)14-6-2-1-3-7-14)20(26)13-24-18-9-5-4-8-15(18)19(25)10-22-24;/h1-10,16-17H,11-13,21H2;1H/t16-,17+;/m0./s1.
What are the key properties of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride?
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride has a molecular weight of 384.87 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride is sourced from PubChem (CID 120748083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).