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

C32H29N3O4 — CID 23799513

IUPAC1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)C2c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H29N3O4/c1-32(2)17-24-27(25(36)18-32)26(21-12-9-15-23(16-21)39-22-13-7-4-8-14-22)28-29(33-24)35(31(38)34-30(28)37)19-20-10-5-3-6-11-20/h3-16,26,33H,17-19H2,1-2H3,(H,34,37,38)
InChIKeyXWTQYPHWRGWSFF-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.58
Rot. Bonds5

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

1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 23799513) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID23799513
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)C2c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H29N3O4/c1-32(2)17-24-27(25(36)18-32)26(21-12-9-15-23(16-21)39-22-13-7-4-8-14-22)28-29(33-24)35(31(38)34-30(28)37)19-20-10-5-3-6-11-20/h3-16,26,33H,17-19H2,1-2H3,(H,34,37,38)
InChIKeyXWTQYPHWRGWSFF-UHFFFAOYSA-N
XLogP5.58
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2936186
1-benzyl-8,8-dimethyl-5-(4-methylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 51045367
(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
1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 23880654
(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
(5R)-1-ethyl-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7150597
ethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3107302
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
2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 4998460
(5R)-1,8,8-trimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7150588
1,8,8-trimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 16815568
(5S)-2-benzylsulfanyl-5-(3-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935371

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 23799513) is 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)C2c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is XWTQYPHWRGWSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-32(2)17-24-27(25(36)18-32)26(21-12-9-15-23(16-21)39-22-13-7-4-8-14-22)28-29(33-24)35(31(38)34-30(28)37)19-20-10-5-3-6-11-20/h3-16,26,33H,17-19H2,1-2H3,(H,34,37,38).
What are the key properties of 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 519.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8,8-dimethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 23799513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).