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

C27H29N3O2 — CID 19423580

IUPAC3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCOc1ccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N3O2/c1-32-23-13-11-20(12-14-23)19-29-17-15-22(16-18-29)30-26(21-7-3-2-4-8-21)24-9-5-6-10-25(24)28-27(30)31/h2-14,22,26H,15-19H2,1H3,(H,28,31)
InChIKeyFYYBHVIEVZMBFP-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.30
Rot. Bonds5

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

3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one (PubChem CID 19423580) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
PubChem CID19423580
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCOc1ccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N3O2/c1-32-23-13-11-20(12-14-23)19-29-17-15-22(16-18-29)30-26(21-7-3-2-4-8-21)24-9-5-6-10-25(24)28-27(30)31/h2-14,22,26H,15-19H2,1H3,(H,28,31)
InChIKeyFYYBHVIEVZMBFP-UHFFFAOYSA-N
XLogP5.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one (CID 19423580) is 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one is COc1ccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The InChIKey is FYYBHVIEVZMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-32-23-13-11-20(12-14-23)19-29-17-15-22(16-18-29)30-26(21-7-3-2-4-8-21)24-9-5-6-10-25(24)28-27(30)31/h2-14,22,26H,15-19H2,1H3,(H,28,31).
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one has a molecular weight of 427.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 19423580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).