5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one

C22H22ClN3O — CID 135444661

IUPAC5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(Cl)c12
InChIInChI=1S/C22H22ClN3O/c23-18-8-4-9-19-21(18)22(27)25-20(24-19)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27)
InChIKeyQJGMBDBIOLISMH-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.30
Rot. Bonds5

About 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one

5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one (PubChem CID 135444661) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one
PubChem CID135444661
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(Cl)c12
InChIInChI=1S/C22H22ClN3O/c23-18-8-4-9-19-21(18)22(27)25-20(24-19)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27)
InChIKeyQJGMBDBIOLISMH-UHFFFAOYSA-N
XLogP4.30
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one?
The IUPAC name of 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one (CID 135444661) is 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one is O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(Cl)c12.
What is the InChIKey of 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one?
The InChIKey is QJGMBDBIOLISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-18-8-4-9-19-21(18)22(27)25-20(24-19)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27).
What are the key properties of 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one?
5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one has a molecular weight of 379.89 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135444661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).