3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one

C29H31N3O2 — CID 11641036

IUPAC3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C29H31N3O2/c33-29-26-12-5-6-13-27(26)30-28(32(29)22-23-10-3-1-4-11-23)24-14-16-25(17-15-24)34-21-9-20-31-18-7-2-8-19-31/h1,3-6,10-17H,2,7-9,18-22H2
InChIKeyYOQCIOKHHDUPPQ-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.37
Rot. Bonds8

About 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one

3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 11641036) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID11641036
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C29H31N3O2/c33-29-26-12-5-6-13-27(26)30-28(32(29)22-23-10-3-1-4-11-23)24-14-16-25(17-15-24)34-21-9-20-31-18-7-2-8-19-31/h1,3-6,10-17H,2,7-9,18-22H2
InChIKeyYOQCIOKHHDUPPQ-UHFFFAOYSA-N
XLogP5.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)quinazolin-4-ol
CID 135430309
Yil781
CID 23631116
2-(4-Methoxy-phenyl)-8-methyl-3H-quinazolin-4-one
CID 135407310
2-(4-ethoxyphenyl)-3H-quinazolin-4-one
CID 135567247
[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
CID 11809733
2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-3-propylquinazolin-4(3H)-one
CID 11502343
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-8-fluoro-3-methylquinazolin-4(3H)-one
CID 11502381
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-6-methoxy-3-methylquinazolin-4(3H)-one
CID 11502638
3-Methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11516386
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
2-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-8-methoxy-3-methylquinazolin-4-one
CID 11517340
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-5-methoxy-3-methylquinazolin-4(3H)-one
CID 11517341

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 11641036) is 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is YOQCIOKHHDUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c33-29-26-12-5-6-13-27(26)30-28(32(29)22-23-10-3-1-4-11-23)24-14-16-25(17-15-24)34-21-9-20-31-18-7-2-8-19-31/h1,3-6,10-17H,2,7-9,18-22H2.
What are the key properties of 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one?
3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 453.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 11641036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).