5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C22H23N3O5 — CID 51045364

IUPAC5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23N3O5/c1-4-25-19-18(20(27)24-21(25)28)16(11-5-6-14-15(7-11)30-10-29-14)17-12(23-19)8-22(2,3)9-13(17)26/h5-7,16,23H,4,8-10H2,1-3H3,(H,24,27,28)
InChIKeyKZNQCMKIKZPKJU-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.49
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 51045364) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID51045364
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23N3O5/c1-4-25-19-18(20(27)24-21(25)28)16(11-5-6-14-15(7-11)30-10-29-14)17-12(23-19)8-22(2,3)9-13(17)26/h5-7,16,23H,4,8-10H2,1-3H3,(H,24,27,28)
InChIKeyKZNQCMKIKZPKJU-UHFFFAOYSA-N
XLogP2.49
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Related Compounds

(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7150597
(5S)-5-(1,3-benzodioxol-5-yl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1085042
(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
1-benzyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045367
1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2936186
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23799513
(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 7080937
(5R)-1-benzyl-5-(3-methoxy-4-phenylmethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 992921
11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-imidazo[4,5-a]acridin-10-one
CID 177433699
1,8,8-trimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 16815568
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 11631043

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 51045364) is 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is CCn1c2c(c(=O)[nH]c1=O)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is KZNQCMKIKZPKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-25-19-18(20(27)24-21(25)28)16(11-5-6-14-15(7-11)30-10-29-14)17-12(23-19)8-22(2,3)9-13(17)26/h5-7,16,23H,4,8-10H2,1-3H3,(H,24,27,28).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 409.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-ethyl-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 51045364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).