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

C25H27N5O — CID 169148872

IUPAC4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCCC(c4nc5ccccc5c(=O)[nH]4)C3)CC2)cc1
InChIInChI=1S/C25H27N5O/c26-16-18-7-9-20(10-8-18)29-14-11-21(12-15-29)30-13-3-4-19(17-30)24-27-23-6-2-1-5-22(23)25(31)28-24/h1-2,5-10,19,21H,3-4,11-15,17H2,(H,27,28,31)
InChIKeyHZVULKMDGZAWCW-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.64
Rot. Bonds3

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

4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile (PubChem CID 169148872) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile
PubChem CID169148872
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCCC(c4nc5ccccc5c(=O)[nH]4)C3)CC2)cc1
InChIInChI=1S/C25H27N5O/c26-16-18-7-9-20(10-8-18)29-14-11-21(12-15-29)30-13-3-4-19(17-30)24-27-23-6-2-1-5-22(23)25(31)28-24/h1-2,5-10,19,21H,3-4,11-15,17H2,(H,27,28,31)
InChIKeyHZVULKMDGZAWCW-UHFFFAOYSA-N
XLogP3.64
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile (CID 169148872) is 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(N3CCCC(c4nc5ccccc5c(=O)[nH]4)C3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile?
The InChIKey is HZVULKMDGZAWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c26-16-18-7-9-20(10-8-18)29-14-11-21(12-15-29)30-13-3-4-19(17-30)24-27-23-6-2-1-5-22(23)25(31)28-24/h1-2,5-10,19,21H,3-4,11-15,17H2,(H,27,28,31).
What are the key properties of 4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile?
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]benzonitrile has a molecular weight of 413.53 g/mol, XLogP of 3.64, 3 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)piperidin-1-yl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 169148872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).