1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

C15H23N5O3 — CID 124803776

IUPAC1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)N2C(C)=O)C1
InChIInChI=1S/C15H23N5O3/c1-11(21)20-13(7-19-10-16-9-17-19)5-12-6-18(4-3-14(12)20)15(22)8-23-2/h9-10,12-14H,3-8H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyXCRBQXIGOIVIDE-BFHYXJOUSA-N
MW321.38 g/mol
LogP-0.24
Rot. Bonds4

About 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 124803776) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID124803776
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)N2C(C)=O)C1
InChIInChI=1S/C15H23N5O3/c1-11(21)20-13(7-19-10-16-9-17-19)5-12-6-18(4-3-14(12)20)15(22)8-23-2/h9-10,12-14H,3-8H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyXCRBQXIGOIVIDE-BFHYXJOUSA-N
XLogP-0.24
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (CID 124803776) is 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)N2C(C)=O)C1.
What is the InChIKey of 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is XCRBQXIGOIVIDE-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-11(21)20-13(7-19-10-16-9-17-19)5-12-6-18(4-3-14(12)20)15(22)8-23-2/h9-10,12-14H,3-8H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 321.38 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aR)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 124803776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).