5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione

C22H22N3O5+ — CID 73485057

IUPAC5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
SMILESCn1c(=O)c2c(-c3ccc4c(c3)OCO4)c3c([nH+]c2n(C)c1=O)CC(C)(C)CC3=O
InChIInChI=1S/C22H21N3O5/c1-22(2)8-12-17(13(26)9-22)16(11-5-6-14-15(7-11)30-10-29-14)18-19(23-12)24(3)21(28)25(4)20(18)27/h5-7H,8-10H2,1-4H3/p+1
InChIKeyDEHVUOAWRMUPSA-UHFFFAOYSA-O
MW408.43 g/mol
LogP1.60
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione

5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione (PubChem CID 73485057) has the molecular formula C22H22N3O5+ and a molecular weight of 408.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
PubChem CID73485057
Molecular FormulaC22H22N3O5+
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
SMILESCn1c(=O)c2c(-c3ccc4c(c3)OCO4)c3c([nH+]c2n(C)c1=O)CC(C)(C)CC3=O
InChIInChI=1S/C22H21N3O5/c1-22(2)8-12-17(13(26)9-22)16(11-5-6-14-15(7-11)30-10-29-14)18-19(23-12)24(3)21(28)25(4)20(18)27/h5-7H,8-10H2,1-4H3/p+1
InChIKeyDEHVUOAWRMUPSA-UHFFFAOYSA-O
XLogP1.60
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione with MolForge

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Related Compounds

1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
CID 73485077
(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172513
7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 20786963
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 5311530
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 73485040
1,3,8,8-tetramethyl-5-pyridin-4-yl-7,9-dihydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 73485056
1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
CID 7475298
1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-7,9-dihydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 73485084
(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679391
N-(1,3-benzodioxol-5-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 36676045
3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one
CID 24818813
6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 25148573

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione (CID 73485057) is 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione is Cn1c(=O)c2c(-c3ccc4c(c3)OCO4)c3c([nH+]c2n(C)c1=O)CC(C)(C)CC3=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
The InChIKey is DEHVUOAWRMUPSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O5/c1-22(2)8-12-17(13(26)9-22)16(11-5-6-14-15(7-11)30-10-29-14)18-19(23-12)24(3)21(28)25(4)20(18)27/h5-7H,8-10H2,1-4H3/p+1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione?
5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione has a molecular weight of 408.43 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione is sourced from PubChem (CID 73485057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).