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

C31H31N5O4 — CID 43902868

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2C(=O)CC(c2ccco2)C3)cc1
InChIInChI=1S/C31H31N5O4/c1-20-4-7-23(8-5-20)32-30-29-24(16-22(17-25(29)37)26-3-2-14-38-26)33-31(34-30)36-12-10-35(11-13-36)18-21-6-9-27-28(15-21)40-19-39-27/h2-9,14-15,22H,10-13,16-19H2,1H3,(H,32,33,34)
InChIKeyHTBJRYYPPASVHE-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.09
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43902868) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID43902868
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2C(=O)CC(c2ccco2)C3)cc1
InChIInChI=1S/C31H31N5O4/c1-20-4-7-23(8-5-20)32-30-29-24(16-22(17-25(29)37)26-3-2-14-38-26)33-31(34-30)36-12-10-35(11-13-36)18-21-6-9-27-28(15-21)40-19-39-27/h2-9,14-15,22H,10-13,16-19H2,1H3,(H,32,33,34)
InChIKeyHTBJRYYPPASVHE-UHFFFAOYSA-N
XLogP5.09
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 28990578
4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 43902948
2-[4-(furan-2-carbonyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43902865
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 2991774
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 2030205
2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43902914
4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 41286472
4-anilino-2-(2,3-dihydroindol-1-yl)-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 43902973
2-[4-(3-chlorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 17168727
N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 117083810
(7R)-7-(furan-2-yl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 40961693
2-[4-(furan-2-carbonyl)piperazin-1-yl]-7-(furan-2-yl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 4873973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one (CID 43902868) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one is Cc1ccc(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2C(=O)CC(c2ccco2)C3)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is HTBJRYYPPASVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-20-4-7-23(8-5-20)32-30-29-24(16-22(17-25(29)37)26-3-2-14-38-26)33-31(34-30)36-12-10-35(11-13-36)18-21-6-9-27-28(15-21)40-19-39-27/h2-9,14-15,22H,10-13,16-19H2,1H3,(H,32,33,34).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 537.62 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43902868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).