1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone

C17H22N6O — CID 110138973

IUPAC1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1C[C@H]2CC[C@@H](Nc3cnccn3)[C@H]2C1
InChIInChI=1S/C17H22N6O/c1-12-19-6-7-22(12)11-17(24)23-9-13-2-3-15(14(13)10-23)21-16-8-18-4-5-20-16/h4-8,13-15H,2-3,9-11H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1
InChIKeyHDDFJJJEZIOWCO-QLFBSQMISA-N
MW326.40 g/mol
LogP1.33
Rot. Bonds4

About 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 110138973) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID110138973
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1C[C@H]2CC[C@@H](Nc3cnccn3)[C@H]2C1
InChIInChI=1S/C17H22N6O/c1-12-19-6-7-22(12)11-17(24)23-9-13-2-3-15(14(13)10-23)21-16-8-18-4-5-20-16/h4-8,13-15H,2-3,9-11H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1
InChIKeyHDDFJJJEZIOWCO-QLFBSQMISA-N
XLogP1.33
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 110138973) is 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=O)N1C[C@H]2CC[C@@H](Nc3cnccn3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is HDDFJJJEZIOWCO-QLFBSQMISA-N. The full InChI is InChI=1S/C17H22N6O/c1-12-19-6-7-22(12)11-17(24)23-9-13-2-3-15(14(13)10-23)21-16-8-18-4-5-20-16/h4-8,13-15H,2-3,9-11H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 110138973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).