2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C20H24N4O3 — CID 135400059

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2
InChIInChI=1S/C20H24N4O3/c25-19-15-3-1-2-4-16(15)21-20(22-19)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,1-4,7-10,12-13H2,(H,21,22,25)
InChIKeyCNDOIRUJJNOLQL-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.70
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135400059) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135400059
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2
InChIInChI=1S/C20H24N4O3/c25-19-15-3-1-2-4-16(15)21-20(22-19)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,1-4,7-10,12-13H2,(H,21,22,25)
InChIKeyCNDOIRUJJNOLQL-UHFFFAOYSA-N
XLogP1.70
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135400059) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is CNDOIRUJJNOLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-19-15-3-1-2-4-16(15)21-20(22-19)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,1-4,7-10,12-13H2,(H,21,22,25).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 368.44 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135400059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).