4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

C23H21ClN4O — CID 135875706

IUPAC4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2=CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H21ClN4O/c24-20-4-1-3-19-22(20)26-21(27-23(19)29)5-2-12-28-13-10-18(11-14-28)17-8-6-16(15-25)7-9-17/h1,3-4,6-10H,2,5,11-14H2,(H,26,27,29)
InChIKeyWBKKUQLZAHKOBT-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.17
Rot. Bonds5

About 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (PubChem CID 135875706) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
PubChem CID135875706
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2=CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H21ClN4O/c24-20-4-1-3-19-22(20)26-21(27-23(19)29)5-2-12-28-13-10-18(11-14-28)17-8-6-16(15-25)7-9-17/h1,3-4,6-10H,2,5,11-14H2,(H,26,27,29)
InChIKeyWBKKUQLZAHKOBT-UHFFFAOYSA-N
XLogP4.17
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (CID 135875706) is 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is N#Cc1ccc(C2=CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The InChIKey is WBKKUQLZAHKOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-20-4-1-3-19-22(20)26-21(27-23(19)29)5-2-12-28-13-10-18(11-14-28)17-8-6-16(15-25)7-9-17/h1,3-4,6-10H,2,5,11-14H2,(H,26,27,29).
What are the key properties of 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile has a molecular weight of 404.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is sourced from PubChem (CID 135875706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).