[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C18H22N4O3 — CID 97470828

IUPAC[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H22N4O3/c1-24-10-11-25-17-4-9-22(18(23)15-13-20-7-8-21-15)16(17)12-14-2-5-19-6-3-14/h2-3,5-8,13,16-17H,4,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyREVPYRBSOMSJCC-IRXDYDNUSA-N
MW342.40 g/mol
LogP1.36
Rot. Bonds7

About [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone

[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 97470828) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID97470828
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H22N4O3/c1-24-10-11-25-17-4-9-22(18(23)15-13-20-7-8-21-15)16(17)12-14-2-5-19-6-3-14/h2-3,5-8,13,16-17H,4,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyREVPYRBSOMSJCC-IRXDYDNUSA-N
XLogP1.36
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 97470828) is [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone is COCCO[C@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1ccncc1.
What is the InChIKey of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is REVPYRBSOMSJCC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-24-10-11-25-17-4-9-22(18(23)15-13-20-7-8-21-15)16(17)12-14-2-5-19-6-3-14/h2-3,5-8,13,16-17H,4,9-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 342.40 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97470828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).