4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile

C22H21N5O2 — CID 178142640

IUPAC4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H21N5O2/c23-15-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(28)10-9-20-24-19-4-2-1-3-18(19)22(29)25-20/h1-8H,9-14H2,(H,24,25,29)
InChIKeyBIGSMEUCGRJYAM-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.08
Rot. Bonds4

About 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile

4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile (PubChem CID 178142640) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
PubChem CID178142640
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H21N5O2/c23-15-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(28)10-9-20-24-19-4-2-1-3-18(19)22(29)25-20/h1-8H,9-14H2,(H,24,25,29)
InChIKeyBIGSMEUCGRJYAM-UHFFFAOYSA-N
XLogP2.08
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[3-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 142398210
6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137289702
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]morpholine-2-carbonitrile
CID 154859618
6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137289706
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 137309600
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
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135600131
4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 177042421

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile (CID 178142640) is 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile?
The InChIKey is BIGSMEUCGRJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-15-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(28)10-9-20-24-19-4-2-1-3-18(19)22(29)25-20/h1-8H,9-14H2,(H,24,25,29).
What are the key properties of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile?
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile has a molecular weight of 387.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 178142640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).