3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride

C20H21ClN4O3 — CID 120749625

IUPAC3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C20H20N4O3.ClH/c21-16-11-23(10-15(16)13-6-2-1-3-7-13)18(25)12-24-19(26)14-8-4-5-9-17(14)22-20(24)27;/h1-9,15-16H,10-12,21H2,(H,22,27);1H/t15-,16+;/m0./s1
InChIKeyXSATVJNSAFDVNK-IDVLALEDSA-N
MW400.87 g/mol
LogP1.06
Rot. Bonds3

About 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride

3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride (PubChem CID 120749625) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
PubChem CID120749625
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C20H20N4O3.ClH/c21-16-11-23(10-15(16)13-6-2-1-3-7-13)18(25)12-24-19(26)14-8-4-5-9-17(14)22-20(24)27;/h1-9,15-16H,10-12,21H2,(H,22,27);1H/t15-,16+;/m0./s1
InChIKeyXSATVJNSAFDVNK-IDVLALEDSA-N
XLogP1.06
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;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
methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787828
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 120746137
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 120749314
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
CID 120748083
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 120746725
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 120809231
3-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 119663753
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 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The IUPAC name of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride (CID 120749625) is 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride is Cl.N[C@@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The InChIKey is XSATVJNSAFDVNK-IDVLALEDSA-N. The full InChI is InChI=1S/C20H20N4O3.ClH/c21-16-11-23(10-15(16)13-6-2-1-3-7-13)18(25)12-24-19(26)14-8-4-5-9-17(14)22-20(24)27;/h1-9,15-16H,10-12,21H2,(H,22,27);1H/t15-,16+;/m0./s1.
What are the key properties of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride?
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride has a molecular weight of 400.87 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 120749625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).