3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride

C16H21ClN4O2 — CID 119578876

IUPAC3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
SMILESCC1CN(C(=O)CCn2cnc3ccccc3c2=O)CCN1.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-12-10-19(9-7-17-12)15(21)6-8-20-11-18-14-5-3-2-4-13(14)16(20)22;/h2-5,11-12,17H,6-10H2,1H3;1H
InChIKeyKGWFFLMBOLJRRU-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.03
Rot. Bonds3

About 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride

3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride (PubChem CID 119578876) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
PubChem CID119578876
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
SMILESCC1CN(C(=O)CCn2cnc3ccccc3c2=O)CCN1.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-12-10-19(9-7-17-12)15(21)6-8-20-11-18-14-5-3-2-4-13(14)16(20)22;/h2-5,11-12,17H,6-10H2,1H3;1H
InChIKeyKGWFFLMBOLJRRU-UHFFFAOYSA-N
XLogP1.03
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124697383
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119397174
1-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]pyridin-2-one;hydrochloride
CID 119580605
4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239315
6-bromo-3-[2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124620535
2-[4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 119248183
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119578366
3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride?
The IUPAC name of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride (CID 119578876) is 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride?
The canonical SMILES for 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride is CC1CN(C(=O)CCn2cnc3ccccc3c2=O)CCN1.Cl.
What is the InChIKey of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride?
The InChIKey is KGWFFLMBOLJRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.ClH/c1-12-10-19(9-7-17-12)15(21)6-8-20-11-18-14-5-3-2-4-13(14)16(20)22;/h2-5,11-12,17H,6-10H2,1H3;1H.
What are the key properties of 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride?
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride is sourced from PubChem (CID 119578876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).