2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C22H27N3O — CID 135443306

IUPAC2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCCC2
InChIInChI=1S/C22H27N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-3,7-8,12H,4-6,9-11,13-16H2,(H,23,24,26)
InChIKeyDJHBMMRLHOPZFX-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.37
Rot. Bonds5

About 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135443306) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135443306
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCCC2
InChIInChI=1S/C22H27N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-3,7-8,12H,4-6,9-11,13-16H2,(H,23,24,26)
InChIKeyDJHBMMRLHOPZFX-UHFFFAOYSA-N
XLogP3.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135443306) is 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCCC2.
What is the InChIKey of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is DJHBMMRLHOPZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-3,7-8,12H,4-6,9-11,13-16H2,(H,23,24,26).
What are the key properties of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 349.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135443306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).