3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride

C18H23ClN4O3 — CID 154918052

IUPAC3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
SMILESCl.O=C(CCn1cnc2ccccc2c1=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C18H22N4O3.ClH/c23-11-18-9-19-7-13(18)8-22(10-18)16(24)5-6-21-12-20-15-4-2-1-3-14(15)17(21)25;/h1-4,12-13,19,23H,5-11H2;1H
InChIKeyOPOYXPUCEWBZEY-UHFFFAOYSA-N
MW378.86 g/mol
LogP0.25
Rot. Bonds4

About 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride

3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride (PubChem CID 154918052) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
PubChem CID154918052
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
SMILESCl.O=C(CCn1cnc2ccccc2c1=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C18H22N4O3.ClH/c23-11-18-9-19-7-13(18)8-22(10-18)16(24)5-6-21-12-20-15-4-2-1-3-14(15)17(21)25;/h1-4,12-13,19,23H,5-11H2;1H
InChIKeyOPOYXPUCEWBZEY-UHFFFAOYSA-N
XLogP0.25
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-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-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 120748021
3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 91777595
4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239315
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
2-[4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 119248183
3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128
3-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119397174
3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128984837
3-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 119623819

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
The IUPAC name of 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) is 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
The canonical SMILES for 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride is Cl.O=C(CCn1cnc2ccccc2c1=O)N1CC2CNCC2(CO)C1.
What is the InChIKey of 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
The InChIKey is OPOYXPUCEWBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.ClH/c23-11-18-9-19-7-13(18)8-22(10-18)16(24)5-6-21-12-20-15-4-2-1-3-14(15)17(21)25;/h1-4,12-13,19,23H,5-11H2;1H.
What are the key properties of 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride?
3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride is sourced from PubChem (CID 154918052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).