6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one

C19H24N6O3 — CID 131683549

IUPAC6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]21
InChIInChI=1S/C19H24N6O3/c1-13(26)25-15(10-24-12-20-11-21-24)8-14-9-23(7-6-16(14)25)19(28)17-4-3-5-18(27)22(17)2/h3-5,11-12,14-16H,6-10H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyXHPQZYKZHATENU-PMPSAXMXSA-N
MW384.44 g/mol
LogP0.13
Rot. Bonds3

About 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one

6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one (PubChem CID 131683549) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one
PubChem CID131683549
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]21
InChIInChI=1S/C19H24N6O3/c1-13(26)25-15(10-24-12-20-11-21-24)8-14-9-23(7-6-16(14)25)19(28)17-4-3-5-18(27)22(17)2/h3-5,11-12,14-16H,6-10H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyXHPQZYKZHATENU-PMPSAXMXSA-N
XLogP0.13
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one (CID 131683549) is 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]21.
What is the InChIKey of 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one?
The InChIKey is XHPQZYKZHATENU-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-13(26)25-15(10-24-12-20-11-21-24)8-14-9-23(7-6-16(14)25)19(28)17-4-3-5-18(27)22(17)2/h3-5,11-12,14-16H,6-10H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one?
6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one has a molecular weight of 384.44 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3aR,7aS)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 131683549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).