4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile

C22H23N5O2 — CID 177042421

IUPAC4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCc3nc4c(O)cccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H23N5O2/c23-15-16-6-8-17(9-7-16)27-13-11-26(12-14-27)10-2-5-20-24-21-18(22(29)25-20)3-1-4-19(21)28/h1,3-4,6-9,28H,2,5,10-14H2,(H,24,25,29)
InChIKeyYRNUWMBVOLBPBR-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.26
Rot. Bonds5

About 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile

4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 177042421) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile
PubChem CID177042421
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCc3nc4c(O)cccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H23N5O2/c23-15-16-6-8-17(9-7-16)27-13-11-26(12-14-27)10-2-5-20-24-21-18(22(29)25-20)3-1-4-19(21)28/h1,3-4,6-9,28H,2,5,10-14H2,(H,24,25,29)
InChIKeyYRNUWMBVOLBPBR-UHFFFAOYSA-N
XLogP2.26
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile (CID 177042421) is 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCCc3nc4c(O)cccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile?
The InChIKey is YRNUWMBVOLBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c23-15-16-6-8-17(9-7-16)27-13-11-26(12-14-27)10-2-5-20-24-21-18(22(29)25-20)3-1-4-19(21)28/h1,3-4,6-9,28H,2,5,10-14H2,(H,24,25,29).
What are the key properties of 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile?
4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 177042421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).