(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

C20H21N3O4 — CID 123436316

IUPAC(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES[C-]#[N+][C@@]1(C)C[C@H]2C(=O)N(C3CC3)[C@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-11-18(24)23-14(19(25)22(11)13-5-6-13)9-20(2,21-3)17(23)12-4-7-15-16(8-12)27-10-26-15/h4,7-8,11,13-14,17H,5-6,9-10H2,1-2H3/t11-,14+,17+,20+/m1/s1
InChIKeyBQNZWCJALFUSND-AMZXGBFLSA-N
MW367.41 g/mol
LogP2.13
Rot. Bonds2

About (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 123436316) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID123436316
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES[C-]#[N+][C@@]1(C)C[C@H]2C(=O)N(C3CC3)[C@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-11-18(24)23-14(19(25)22(11)13-5-6-13)9-20(2,21-3)17(23)12-4-7-15-16(8-12)27-10-26-15/h4,7-8,11,13-14,17H,5-6,9-10H2,1-2H3/t11-,14+,17+,20+/m1/s1
InChIKeyBQNZWCJALFUSND-AMZXGBFLSA-N
XLogP2.13
TPSA63.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(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
(3R,6S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-ethyl-3-methyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 134578657
(7S,8aS)-6-(1,3-benzodioxol-5-yl)-3-benzyl-7-isocyano-2,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123423792
(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 159269256
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
(1S,3S,7S)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3-isocyano-3,7-dimethyl-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-6,10-dione
CID 123267782
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
ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 158045703
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723
(1S,3S)-4-(1,3-benzodioxol-5-yl)-3-isocyano-3,7,8-trimethyl-10-(sulfanylidene-λ4-sulfanylidene)-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-6,9-dione
CID 140771064
(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
S-[(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-isocyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
CID 156676231

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 123436316) is (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is [C-]#[N+][C@@]1(C)C[C@H]2C(=O)N(C3CC3)[C@H](C)C(=O)N2[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is BQNZWCJALFUSND-AMZXGBFLSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-11-18(24)23-14(19(25)22(11)13-5-6-13)9-20(2,21-3)17(23)12-4-7-15-16(8-12)27-10-26-15/h4,7-8,11,13-14,17H,5-6,9-10H2,1-2H3/t11-,14+,17+,20+/m1/s1.
What are the key properties of (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 367.41 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 123436316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).