6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one

C22H22N4O4 — CID 171915041

IUPAC6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one
SMILESCOc1cc2c(=O)n(Cc3ccccc3Cn3cccn3)cnc2c(OC)c1OC
InChIInChI=1S/C22H22N4O4/c1-28-18-11-17-19(21(30-3)20(18)29-2)23-14-25(22(17)27)12-15-7-4-5-8-16(15)13-26-10-6-9-24-26/h4-11,14H,12-13H2,1-3H3
InChIKeyODFOVPCEBWNILB-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.72
Rot. Bonds7

About 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one

6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 171915041) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one
PubChem CID171915041
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one
SMILESCOc1cc2c(=O)n(Cc3ccccc3Cn3cccn3)cnc2c(OC)c1OC
InChIInChI=1S/C22H22N4O4/c1-28-18-11-17-19(21(30-3)20(18)29-2)23-14-25(22(17)27)12-15-7-4-5-8-16(15)13-26-10-6-9-24-26/h4-11,14H,12-13H2,1-3H3
InChIKeyODFOVPCEBWNILB-UHFFFAOYSA-N
XLogP2.72
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
CID 171386238
3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171910845
6,7,8-trimethoxy-3-(2-pyridin-3-ylethyl)quinazolin-4-one
CID 171916232
3-(3-imidazol-1-ylpropyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171388321
3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171913094
3-(cyclohexen-1-ylmethyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171916483
3-(4-aminobutyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171910792
3-[2-(4-hydroxyphenyl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171913415
3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171385492
3-[3-(1H-imidazol-2-yl)propyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171912180
3-[(2-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-4-one
CID 10825717
3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 41419081

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one (CID 171915041) is 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one is COc1cc2c(=O)n(Cc3ccccc3Cn3cccn3)cnc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one?
The InChIKey is ODFOVPCEBWNILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-28-18-11-17-19(21(30-3)20(18)29-2)23-14-25(22(17)27)12-15-7-4-5-8-16(15)13-26-10-6-9-24-26/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one?
6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 406.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 171915041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).