(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

C28H25N5O3 — CID 2349396

IUPAC(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)C=C2Nc3[nH]c(=O)[nH]c(=O)c3[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2C(=O)C1
InChIInChI=1S/C28H25N5O3/c1-28(2)13-19-22(20(34)14-28)21(23-25(29-19)30-27(36)31-26(23)35)18-15-33(17-11-7-4-8-12-17)32-24(18)16-9-5-3-6-10-16/h3-13,15,21-22H,14H2,1-2H3,(H3,29,30,31,35,36)/t21-,22-/m0/s1
InChIKeyXMOMKVXRXCQBST-VXKWHMMOSA-N
MW479.54 g/mol
LogP3.97
Rot. Bonds3

About (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 2349396) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID2349396
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)C=C2Nc3[nH]c(=O)[nH]c(=O)c3[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2C(=O)C1
InChIInChI=1S/C28H25N5O3/c1-28(2)13-19-22(20(34)14-28)21(23-25(29-19)30-27(36)31-26(23)35)18-15-33(17-11-7-4-8-12-17)32-24(18)16-9-5-3-6-10-16/h3-13,15,21-22H,14H2,1-2H3,(H3,29,30,31,35,36)/t21-,22-/m0/s1
InChIKeyXMOMKVXRXCQBST-VXKWHMMOSA-N
XLogP3.97
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Related Compounds

ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
CID 2354204
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
prop-2-enyl (4S)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34055531
(2R)-3-benzyl-2-(1,3-diphenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 982381
methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52945008
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
2-(1,3-diphenylpyrazol-4-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 2802850
4-(1,3-diphenylpyrazol-4-yl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 46196862
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4054594
(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99654858
(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 27315339

Frequently Asked Questions

What is the IUPAC name of (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 2349396) is (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)C=C2Nc3[nH]c(=O)[nH]c(=O)c3[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2C(=O)C1.
What is the InChIKey of (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is XMOMKVXRXCQBST-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-28(2)13-19-22(20(34)14-28)21(23-25(29-19)30-27(36)31-26(23)35)18-15-33(17-11-7-4-8-12-17)32-24(18)16-9-5-3-6-10-16/h3-13,15,21-22H,14H2,1-2H3,(H3,29,30,31,35,36)/t21-,22-/m0/s1.
What are the key properties of (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 479.54 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 2349396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).