2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one

C23H30N4O3+2 — CID 135729597

IUPAC2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC
InChIInChI=1S/C23H28N4O3/c1-16-12-20(29-2)21(30-3)13-17(16)14-26-8-10-27(11-9-26)15-22-24-19-7-5-4-6-18(19)23(28)25-22/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,25,28)/p+2
InChIKeyYUXDEZIEEVVLGX-UHFFFAOYSA-P
MW410.52 g/mol
LogP-0.27
Rot. Bonds6

About 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135729597) has the molecular formula C23H30N4O3+2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135729597
Molecular FormulaC23H30N4O3+2
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC
InChIInChI=1S/C23H28N4O3/c1-16-12-20(29-2)21(30-3)13-17(16)14-26-8-10-27(11-9-26)15-22-24-19-7-5-4-6-18(19)23(28)25-22/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,25,28)/p+2
InChIKeyYUXDEZIEEVVLGX-UHFFFAOYSA-P
XLogP-0.27
TPSA73.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
CID 135808066
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
CID 8719856
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
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-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135517989
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 135690330

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one (CID 135729597) is 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one is COc1cc(C)c(C[NH+]2CC[NH+](Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC.
What is the InChIKey of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is YUXDEZIEEVVLGX-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H28N4O3/c1-16-12-20(29-2)21(30-3)13-17(16)14-26-8-10-27(11-9-26)15-22-24-19-7-5-4-6-18(19)23(28)25-22/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,25,28)/p+2.
What are the key properties of 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 410.52 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135729597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).