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

C26H26ClN3O — CID 19423525

IUPAC3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H26ClN3O/c27-21-10-6-7-19(17-21)18-29-15-13-22(14-16-29)30-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)28-26(30)31/h1-12,17,22,25H,13-16,18H2,(H,28,31)
InChIKeyFOPUJSJQHJHZKH-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.94
Rot. Bonds4

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

3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one (PubChem CID 19423525) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
PubChem CID19423525
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C26H26ClN3O/c27-21-10-6-7-19(17-21)18-29-15-13-22(14-16-29)30-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)28-26(30)31/h1-12,17,22,25H,13-16,18H2,(H,28,31)
InChIKeyFOPUJSJQHJHZKH-UHFFFAOYSA-N
XLogP5.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one (CID 19423525) is 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one is O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The InChIKey is FOPUJSJQHJHZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c27-21-10-6-7-19(17-21)18-29-15-13-22(14-16-29)30-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)28-26(30)31/h1-12,17,22,25H,13-16,18H2,(H,28,31).
What are the key properties of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one has a molecular weight of 431.97 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 19423525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).