3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile

C21H24N6O2 — CID 171387930

IUPAC3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H24N6O2/c22-11-16-20(24-7-6-23-16)26-12-14-10-15(13-26)19(21(29)25-8-1-2-9-25)27-17(14)4-3-5-18(27)28/h1-2,6-7,14-15,17,19H,3-5,8-10,12-13H2/t14-,15+,17+,19-/m1/s1
InChIKeyMNYYJSHIWYFJLE-WXSAJPJJSA-N
MW392.46 g/mol
LogP0.95
Rot. Bonds2

About 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile

3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile (PubChem CID 171387930) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile
PubChem CID171387930
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C21H24N6O2/c22-11-16-20(24-7-6-23-16)26-12-14-10-15(13-26)19(21(29)25-8-1-2-9-25)27-17(14)4-3-5-18(27)28/h1-2,6-7,14-15,17,19H,3-5,8-10,12-13H2/t14-,15+,17+,19-/m1/s1
InChIKeyMNYYJSHIWYFJLE-WXSAJPJJSA-N
XLogP0.95
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile (CID 171387930) is 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile?
The InChIKey is MNYYJSHIWYFJLE-WXSAJPJJSA-N. The full InChI is InChI=1S/C21H24N6O2/c22-11-16-20(24-7-6-23-16)26-12-14-10-15(13-26)19(21(29)25-8-1-2-9-25)27-17(14)4-3-5-18(27)28/h1-2,6-7,14-15,17,19H,3-5,8-10,12-13H2/t14-,15+,17+,19-/m1/s1.
What are the key properties of 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile?
3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 171387930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).