3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride

C21H23ClN4O2 — CID 120748021

IUPAC3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCn2cnc3ccccc3c2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22N4O2.ClH/c22-18-13-25(12-17(18)15-6-2-1-3-7-15)20(26)10-11-24-14-23-19-9-5-4-8-16(19)21(24)27;/h1-9,14,17-18H,10-13,22H2;1H/t17-,18+;/m0./s1
InChIKeyHAIFTEDOFWXSDJ-CJRXIRLBSA-N
MW398.89 g/mol
LogP2.16
Rot. Bonds4

About 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride

3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride (PubChem CID 120748021) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
PubChem CID120748021
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCn2cnc3ccccc3c2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22N4O2.ClH/c22-18-13-25(12-17(18)15-6-2-1-3-7-15)20(26)10-11-24-14-23-19-9-5-4-8-16(19)21(24)27;/h1-9,14,17-18H,10-13,22H2;1H/t17-,18+;/m0./s1
InChIKeyHAIFTEDOFWXSDJ-CJRXIRLBSA-N
XLogP2.16
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
2-[4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 119248183
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239315
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
3-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119397174
3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 154918052
3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 91777595

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
The IUPAC name of 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride (CID 120748021) is 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
The canonical SMILES for 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride is Cl.N[C@@H]1CN(C(=O)CCn2cnc3ccccc3c2=O)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
The InChIKey is HAIFTEDOFWXSDJ-CJRXIRLBSA-N. The full InChI is InChI=1S/C21H22N4O2.ClH/c22-18-13-25(12-17(18)15-6-2-1-3-7-15)20(26)10-11-24-14-23-19-9-5-4-8-16(19)21(24)27;/h1-9,14,17-18H,10-13,22H2;1H/t17-,18+;/m0./s1.
What are the key properties of 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride has a molecular weight of 398.89 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride is sourced from PubChem (CID 120748021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).