3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride

C28H32ClN3O2 — CID 45263323

IUPAC3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
SMILESCOCc1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C28H31N3O2.ClH/c1-33-20-22-9-7-8-21(18-22)19-30-16-14-24(15-17-30)31-27(23-10-3-2-4-11-23)25-12-5-6-13-26(25)29-28(31)32;/h2-13,18,24,27H,14-17,19-20H2,1H3,(H,29,32);1H
InChIKeyPOHWKSUMXCESDX-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.86
Rot. Bonds6

About 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride

3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride (PubChem CID 45263323) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
PubChem CID45263323
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
SMILESCOCc1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C28H31N3O2.ClH/c1-33-20-22-9-7-8-21(18-22)19-30-16-14-24(15-17-30)31-27(23-10-3-2-4-11-23)25-12-5-6-13-26(25)29-28(31)32;/h2-13,18,24,27H,14-17,19-20H2,1H3,(H,29,32);1H
InChIKeyPOHWKSUMXCESDX-UHFFFAOYSA-N
XLogP5.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
The IUPAC name of 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride (CID 45263323) is 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride.
What is the SMILES notation for 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
The canonical SMILES for 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride is COCc1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1.Cl.
What is the InChIKey of 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
The InChIKey is POHWKSUMXCESDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2.ClH/c1-33-20-22-9-7-8-21(18-22)19-30-16-14-24(15-17-30)31-27(23-10-3-2-4-11-23)25-12-5-6-13-26(25)29-28(31)32;/h2-13,18,24,27H,14-17,19-20H2,1H3,(H,29,32);1H.
What are the key properties of 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride has a molecular weight of 478.04 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride is sourced from PubChem (CID 45263323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).