(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

C18H21N3O2 — CID 144616466

IUPAC(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCc1ccc(C2N3C(=O)[C@@H](C)N(C)C(=O)C3C[C@]2(C)C#N)cc1
InChIInChI=1S/C18H21N3O2/c1-11-5-7-13(8-6-11)15-18(3,10-19)9-14-17(23)20(4)12(2)16(22)21(14)15/h5-8,12,14-15H,9H2,1-4H3/t12-,14?,15?,18-/m1/s1
InChIKeyRGWYUVXSGQKTNP-UZFJHYNOSA-N
MW311.39 g/mol
LogP2.03
Rot. Bonds1

About (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 144616466) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID144616466
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESCc1ccc(C2N3C(=O)[C@@H](C)N(C)C(=O)C3C[C@]2(C)C#N)cc1
InChIInChI=1S/C18H21N3O2/c1-11-5-7-13(8-6-11)15-18(3,10-19)9-14-17(23)20(4)12(2)16(22)21(14)15/h5-8,12,14-15H,9H2,1-4H3/t12-,14?,15?,18-/m1/s1
InChIKeyRGWYUVXSGQKTNP-UZFJHYNOSA-N
XLogP2.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 134578593
(3R,6S,7R,8aS)-7-tert-butyl-6-(4-fluorophenyl)-2,3,7-trimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 134574710
(3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616446
6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 154394765
(3R,7S,8aS)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-hydroxy-2,3,7-trimethyl-1-oxo-4,6,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565988
(3S,4S)-3,7,11-trimethyl-4-(4-methylphenyl)-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 163657635
(7S)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616515
methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 118440219
2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116982438
(6R,7R,8aR)-6-(1,3-benzodioxol-5-yl)-7-methyl-3-methylidene-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142499091
3-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]propanenitrile
CID 116982515
2,3,6-trimethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 54268395

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 144616466) is (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is Cc1ccc(C2N3C(=O)[C@@H](C)N(C)C(=O)C3C[C@]2(C)C#N)cc1.
What is the InChIKey of (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is RGWYUVXSGQKTNP-UZFJHYNOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11-5-7-13(8-6-11)15-18(3,10-19)9-14-17(23)20(4)12(2)16(22)21(14)15/h5-8,12,14-15H,9H2,1-4H3/t12-,14?,15?,18-/m1/s1.
What are the key properties of (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
(3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-2,3,7-trimethyl-6-(4-methylphenyl)-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 144616466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).