1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride

C42H49ClN10O5 — CID 161439693

IUPAC1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
SMILESCc1ccnc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1.Cc1ccnc(N2CCNCC2)c1.Cl.O=C(O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H23N5O2.C11H10N2O3.C10H15N3.ClH/c1-15-8-9-22-19(14-15)25-10-12-26(13-11-25)20(27)7-6-18-23-17-5-3-2-4-16(17)21(28)24-18;14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9;1-9-2-3-12-10(8-9)13-6-4-11-5-7-13;/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,23,24,28);1-4H,5-6H2,(H,14,15)(H,12,13,16);2-3,8,11H,4-7H2,1H3;1H
InChIKeyCQXDQBXTFLUHHY-UHFFFAOYSA-N
MW809.37 g/mol
LogP4.07
Rot. Bonds8

About 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride

1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride (PubChem CID 161439693) has the molecular formula C42H49ClN10O5 and a molecular weight of 809.37 g/mol. Its IUPAC name is 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
PubChem CID161439693
Molecular FormulaC42H49ClN10O5
Molecular Weight809.37 g/mol
Exact Mass808.36
IUPAC Name1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
SMILESCc1ccnc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1.Cc1ccnc(N2CCNCC2)c1.Cl.O=C(O)CCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H23N5O2.C11H10N2O3.C10H15N3.ClH/c1-15-8-9-22-19(14-15)25-10-12-26(13-11-25)20(27)7-6-18-23-17-5-3-2-4-16(17)21(28)24-18;14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9;1-9-2-3-12-10(8-9)13-6-4-11-5-7-13;/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,23,24,28);1-4H,5-6H2,(H,14,15)(H,12,13,16);2-3,8,11H,4-7H2,1H3;1H
InChIKeyCQXDQBXTFLUHHY-UHFFFAOYSA-N
XLogP4.07
TPSA193.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.37
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398210
2-[3-(7-methylsulfanyl-1,4-diazepan-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398190
2-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 137309600
methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
CID 158124837
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289756
6-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135623603

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride?
The IUPAC name of 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride (CID 161439693) is 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride?
The canonical SMILES for 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride is Cc1ccnc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1.Cc1ccnc(N2CCNCC2)c1.Cl.O=C(O)CCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride?
The InChIKey is CQXDQBXTFLUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C11H10N2O3.C10H15N3.ClH/c1-15-8-9-22-19(14-15)25-10-12-26(13-11-25)20(27)7-6-18-23-17-5-3-2-4-16(17)21(28)24-18;14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9;1-9-2-3-12-10(8-9)13-6-4-11-5-7-13;/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,23,24,28);1-4H,5-6H2,(H,14,15)(H,12,13,16);2-3,8,11H,4-7H2,1H3;1H.
What are the key properties of 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride?
1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride has a molecular weight of 809.37 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 161439693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).