(2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride

C13H25Cl2N5 — CID 127023971

IUPAC(2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CNCC[C@@H]21.Cl.Cl
InChIInChI=1S/C13H23N5.2ClH/c1-10(2)18-12(7-17-9-15-8-16-17)5-11-6-14-4-3-13(11)18;;/h8-14H,3-7H2,1-2H3;2*1H/t11-,12+,13+;;/m1../s1
InChIKeyVDASTLZDWWPSRE-JVPTZPIISA-N
MW322.28 g/mol
LogP1.58
Rot. Bonds3

About (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride

(2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride (PubChem CID 127023971) has the molecular formula C13H25Cl2N5 and a molecular weight of 322.28 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride
PubChem CID127023971
Molecular FormulaC13H25Cl2N5
Molecular Weight322.28 g/mol
Exact Mass321.15
IUPAC Name(2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CNCC[C@@H]21.Cl.Cl
InChIInChI=1S/C13H23N5.2ClH/c1-10(2)18-12(7-17-9-15-8-16-17)5-11-6-14-4-3-13(11)18;;/h8-14H,3-7H2,1-2H3;2*1H/t11-,12+,13+;;/m1../s1
InChIKeyVDASTLZDWWPSRE-JVPTZPIISA-N
XLogP1.58
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride?
The IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride (CID 127023971) is (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride.
What is the SMILES notation for (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride?
The canonical SMILES for (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride is CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CNCC[C@@H]21.Cl.Cl.
What is the InChIKey of (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride?
The InChIKey is VDASTLZDWWPSRE-JVPTZPIISA-N. The full InChI is InChI=1S/C13H23N5.2ClH/c1-10(2)18-12(7-17-9-15-8-16-17)5-11-6-14-4-3-13(11)18;;/h8-14H,3-7H2,1-2H3;2*1H/t11-,12+,13+;;/m1../s1.
What are the key properties of (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride?
(2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride has a molecular weight of 322.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine;dihydrochloride is sourced from PubChem (CID 127023971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).