[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone

C16H25N5O2 — CID 97460145

IUPAC[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CC[C@@H]21
InChIInChI=1S/C16H25N5O2/c1-19-13(9-21-11-17-10-18-21)7-12-8-20(5-4-14(12)19)16(22)15-3-2-6-23-15/h10-15H,2-9H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyUDARFPDYJFNEIJ-QPSCCSFWSA-N
MW319.41 g/mol
LogP0.38
Rot. Bonds3

About [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone

[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 97460145) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID97460145
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CC[C@@H]21
InChIInChI=1S/C16H25N5O2/c1-19-13(9-21-11-17-10-18-21)7-12-8-20(5-4-14(12)19)16(22)15-3-2-6-23-15/h10-15H,2-9H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyUDARFPDYJFNEIJ-QPSCCSFWSA-N
XLogP0.38
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone (CID 97460145) is [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone is CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CC[C@@H]21.
What is the InChIKey of [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is UDARFPDYJFNEIJ-QPSCCSFWSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-19-13(9-21-11-17-10-18-21)7-12-8-20(5-4-14(12)19)16(22)15-3-2-6-23-15/h10-15H,2-9H2,1H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone?
[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 319.41 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 97460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).