2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one

C22H26N4O+2 — CID 135796998

IUPAC2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C22H24N4O/c27-22-19-10-4-5-11-20(19)23-21(24-22)17-26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2,(H,23,24,27)/p+2/b9-6+
InChIKeyMROLQNPKZSJGSR-RMKNXTFCSA-P
MW362.48 g/mol
LogP-0.08
Rot. Bonds5

About 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135796998) has the molecular formula C22H26N4O+2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135796998
Molecular FormulaC22H26N4O+2
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C22H24N4O/c27-22-19-10-4-5-11-20(19)23-21(24-22)17-26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2,(H,23,24,27)/p+2/b9-6+
InChIKeyMROLQNPKZSJGSR-RMKNXTFCSA-P
XLogP-0.08
TPSA54.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

5-ethyl-6-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7409200
10-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7826395
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135729597
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3H-quinazolin-4-one
CID 135514004
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135777794
3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974307
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
CID 135808066

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one (CID 135796998) is 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is MROLQNPKZSJGSR-RMKNXTFCSA-P. The full InChI is InChI=1S/C22H24N4O/c27-22-19-10-4-5-11-20(19)23-21(24-22)17-26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2,(H,23,24,27)/p+2/b9-6+.
What are the key properties of 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 362.48 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135796998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).