2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one

C28H29N3O2 — CID 137298691

IUPAC2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one
SMILESCOc1cccc(-c2ccc(CN3CCCC(c4nc5ccc(C)cc5c(=O)[nH]4)C3)cc2)c1
InChIInChI=1S/C28H29N3O2/c1-19-8-13-26-25(15-19)28(32)30-27(29-26)23-6-4-14-31(18-23)17-20-9-11-21(12-10-20)22-5-3-7-24(16-22)33-2/h3,5,7-13,15-16,23H,4,6,14,17-18H2,1-2H3,(H,29,30,32)
InChIKeyPGNODURLLUUAAZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.29
Rot. Bonds5

About 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one

2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one (PubChem CID 137298691) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one
PubChem CID137298691
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one
SMILESCOc1cccc(-c2ccc(CN3CCCC(c4nc5ccc(C)cc5c(=O)[nH]4)C3)cc2)c1
InChIInChI=1S/C28H29N3O2/c1-19-8-13-26-25(15-19)28(32)30-27(29-26)23-6-4-14-31(18-23)17-20-9-11-21(12-10-20)22-5-3-7-24(16-22)33-2/h3,5,7-13,15-16,23H,4,6,14,17-18H2,1-2H3,(H,29,30,32)
InChIKeyPGNODURLLUUAAZ-UHFFFAOYSA-N
XLogP5.29
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one (CID 137298691) is 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one is COc1cccc(-c2ccc(CN3CCCC(c4nc5ccc(C)cc5c(=O)[nH]4)C3)cc2)c1.
What is the InChIKey of 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one?
The InChIKey is PGNODURLLUUAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-8-13-26-25(15-19)28(32)30-27(29-26)23-6-4-14-31(18-23)17-20-9-11-21(12-10-20)22-5-3-7-24(16-22)33-2/h3,5,7-13,15-16,23H,4,6,14,17-18H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one?
2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one has a molecular weight of 439.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-6-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137298691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).