2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

C17H24N4O4 — CID 97379916

IUPAC2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(C(=O)c3cnccn3)C[C@@H]12
InChIInChI=1S/C17H24N4O4/c1-24-5-4-20-16(22)6-12-10-25-11-13-8-21(9-14(12)13)17(23)15-7-18-2-3-19-15/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,20,22)/t12-,13-,14+/m1/s1
InChIKeyKRGSUFDVABWGFI-MCIONIFRSA-N
MW348.40 g/mol
LogP-0.04
Rot. Bonds6

About 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 97379916) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
PubChem CID97379916
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(C(=O)c3cnccn3)C[C@@H]12
InChIInChI=1S/C17H24N4O4/c1-24-5-4-20-16(22)6-12-10-25-11-13-8-21(9-14(12)13)17(23)15-7-18-2-3-19-15/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,20,22)/t12-,13-,14+/m1/s1
InChIKeyKRGSUFDVABWGFI-MCIONIFRSA-N
XLogP-0.04
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
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 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (CID 97379916) is 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1COC[C@H]2CN(C(=O)c3cnccn3)C[C@@H]12.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is KRGSUFDVABWGFI-MCIONIFRSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-24-5-4-20-16(22)6-12-10-25-11-13-8-21(9-14(12)13)17(23)15-7-18-2-3-19-15/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,20,22)/t12-,13-,14+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 348.40 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 97379916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).