2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C23H27N3O3 — CID 135444021

IUPAC2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H27N3O3/c1-28-20-13-18-19(14-21(20)29-2)24-22(25-23(18)27)15-26-10-8-17(9-11-26)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,24,25,27)
InChIKeyWIIGNNUIICEZPU-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.39
Rot. Bonds6

About 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135444021) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135444021
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H27N3O3/c1-28-20-13-18-19(14-21(20)29-2)24-22(25-23(18)27)15-26-10-8-17(9-11-26)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,24,25,27)
InChIKeyWIIGNNUIICEZPU-UHFFFAOYSA-N
XLogP3.39
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135444021) is 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is WIIGNNUIICEZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-28-20-13-18-19(14-21(20)29-2)24-22(25-23(18)27)15-26-10-8-17(9-11-26)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 393.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).