3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C22H23N3O4 — CID 12797985

IUPAC3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C(CN1CCC(N2Cc3ccccc3NC2=O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4/c26-19(15-5-6-20-21(11-15)29-14-28-20)13-24-9-7-17(8-10-24)25-12-16-3-1-2-4-18(16)23-22(25)27/h1-6,11,17H,7-10,12-14H2,(H,23,27)
InChIKeyLXZSMJUBUBWZSB-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.11
Rot. Bonds4

About 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 12797985) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID12797985
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C(CN1CCC(N2Cc3ccccc3NC2=O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O4/c26-19(15-5-6-20-21(11-15)29-14-28-20)13-24-9-7-17(8-10-24)25-12-16-3-1-2-4-18(16)23-22(25)27/h1-6,11,17H,7-10,12-14H2,(H,23,27)
InChIKeyLXZSMJUBUBWZSB-UHFFFAOYSA-N
XLogP3.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 12797985) is 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is O=C(CN1CCC(N2Cc3ccccc3NC2=O)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is LXZSMJUBUBWZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-19(15-5-6-20-21(11-15)29-14-28-20)13-24-9-7-17(8-10-24)25-12-16-3-1-2-4-18(16)23-22(25)27/h1-6,11,17H,7-10,12-14H2,(H,23,27).
What are the key properties of 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 393.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 12797985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).