3-[[(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]methyl]benzonitrile

C19H24N6 — CID 97460125

IUPAC3-[[(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]methyl]benzonitrile
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]21
InChIInChI=1S/C19H24N6/c1-23-18(12-25-14-21-13-22-25)8-17-11-24(6-5-19(17)23)10-16-4-2-3-15(7-16)9-20/h2-4,7,13-14,17-19H,5-6,8,10-12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyPOJHJIMOXVHIJY-QYZOEREBSA-N
MW336.44 g/mol
LogP1.74
Rot. Bonds4

About 3-[[(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]methyl]benzonitrile

3-[[(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]methyl]benzonitrile (PubChem CID 97460125) has the molecular formula C19H24N6 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[[(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]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(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]methyl]benzonitrile
PubChem CID97460125
Molecular FormulaC19H24N6
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name3-[[(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]methyl]benzonitrile
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]21
InChIInChI=1S/C19H24N6/c1-23-18(12-25-14-21-13-22-25)8-17-11-24(6-5-19(17)23)10-16-4-2-3-15(7-16)9-20/h2-4,7,13-14,17-19H,5-6,8,10-12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyPOJHJIMOXVHIJY-QYZOEREBSA-N
XLogP1.74
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[(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]methyl]benzonitrile with MolForge

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Related Compounds

2-[[(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]methyl]-1,3-thiazole
CID 97460123
(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 133136997
[(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]-phenylmethanone
CID 97460139
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
(2S,3aR,7aS)-1-methyl-5-(oxan-4-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 97386830
[(2R,3aS,7aR)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 133140914
1-[(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]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155852391
1-[(2S,3aR,7aS)-5-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97460159
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 131653973
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
1-[(2S,3aR,7aS)-5-(pyridin-4-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021664
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304

Frequently Asked Questions

What is the IUPAC name of 3-[[(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]methyl]benzonitrile?
The IUPAC name of 3-[[(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]methyl]benzonitrile (CID 97460125) is 3-[[(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]methyl]benzonitrile.
What is the SMILES notation for 3-[[(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]methyl]benzonitrile?
The canonical SMILES for 3-[[(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]methyl]benzonitrile is CN1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]21.
What is the InChIKey of 3-[[(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]methyl]benzonitrile?
The InChIKey is POJHJIMOXVHIJY-QYZOEREBSA-N. The full InChI is InChI=1S/C19H24N6/c1-23-18(12-25-14-21-13-22-25)8-17-11-24(6-5-19(17)23)10-16-4-2-3-15(7-16)9-20/h2-4,7,13-14,17-19H,5-6,8,10-12H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of 3-[[(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]methyl]benzonitrile?
3-[[(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]methyl]benzonitrile has a molecular weight of 336.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(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]methyl]benzonitrile is sourced from PubChem (CID 97460125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).