(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione

C22H19N5O3 — CID 135896273

IUPAC(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESCc1cccc([C@H]2CC(=O)c3cnc4[nH]n(-c5nc(C)cc(=O)[nH]5)c(=O)c4c3C2)c1
InChIInChI=1S/C22H19N5O3/c1-11-4-3-5-13(6-11)14-8-15-16(17(28)9-14)10-23-20-19(15)21(30)27(26-20)22-24-12(2)7-18(29)25-22/h3-7,10,14H,8-9H2,1-2H3,(H,23,26)(H,24,25,29)/t14-/m1/s1
InChIKeyMMURFOJBKABAMT-CQSZACIVSA-N
MW401.43 g/mol
LogP2.33
Rot. Bonds2

About (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione

(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione (PubChem CID 135896273) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione.

Molecular Properties

Compound Name(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
PubChem CID135896273
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
SMILESCc1cccc([C@H]2CC(=O)c3cnc4[nH]n(-c5nc(C)cc(=O)[nH]5)c(=O)c4c3C2)c1
InChIInChI=1S/C22H19N5O3/c1-11-4-3-5-13(6-11)14-8-15-16(17(28)9-14)10-23-20-19(15)21(30)27(26-20)22-24-12(2)7-18(29)25-22/h3-7,10,14H,8-9H2,1-2H3,(H,23,26)(H,24,25,29)/t14-/m1/s1
InChIKeyMMURFOJBKABAMT-CQSZACIVSA-N
XLogP2.33
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

(8S)-8-(4-fluorophenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 7339747
(8R)-8-(2-methylphenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41178199
(8S)-8-methyl-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41178197
(8R)-2-(4-chlorophenyl)-8-thiophen-2-yl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41063252
8-(3-methylphenyl)-2-thiophen-2-yl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66507732
2-cyclohexyl-8-(3-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66508115
2-(4-methoxyphenyl)-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035365
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135881824
1-(4-methoxyphenyl)-6-(3-methylphenyl)-6,7-dihydro-5H-indazol-4-one
CID 17079297
2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 123280098
9-(3,4-dimethoxyphenyl)-4-methyl-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
CID 43854578
7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 17168355

Frequently Asked Questions

What is the IUPAC name of (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The IUPAC name of (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione (CID 135896273) is (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione.
What is the SMILES notation for (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The canonical SMILES for (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione is Cc1cccc([C@H]2CC(=O)c3cnc4[nH]n(-c5nc(C)cc(=O)[nH]5)c(=O)c4c3C2)c1.
What is the InChIKey of (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
The InChIKey is MMURFOJBKABAMT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-11-4-3-5-13(6-11)14-8-15-16(17(28)9-14)10-23-20-19(15)21(30)27(26-20)22-24-12(2)7-18(29)25-22/h3-7,10,14H,8-9H2,1-2H3,(H,23,26)(H,24,25,29)/t14-/m1/s1.
What are the key properties of (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione?
(8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione has a molecular weight of 401.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-(3-methylphenyl)-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione is sourced from PubChem (CID 135896273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).