2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

C23H23N7O — CID 121417283

IUPAC2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESCC1CC2CCN(c3cc(C#N)ccn3)C2CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H23N7O/c1-16-12-18-7-11-28(22-13-17(14-24)6-8-25-22)21(18)15-29(16)23(31)19-4-2-3-5-20(19)30-26-9-10-27-30/h2-6,8-10,13,16,18,21H,7,11-12,15H2,1H3
InChIKeyIPQWRBIHEJSVJF-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.66
Rot. Bonds3

About 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417283) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417283
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESCC1CC2CCN(c3cc(C#N)ccn3)C2CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H23N7O/c1-16-12-18-7-11-28(22-13-17(14-24)6-8-25-22)21(18)15-29(16)23(31)19-4-2-3-5-20(19)30-26-9-10-27-30/h2-6,8-10,13,16,18,21H,7,11-12,15H2,1H3
InChIKeyIPQWRBIHEJSVJF-UHFFFAOYSA-N
XLogP2.66
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

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CID 90445454
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CID 118308074
CID 118308074
CID 118308120
CID 118308120
CID 118308298
CID 118308298
CID 91937370
CID 91937370
CID 90431752
CID 90431752
CID 90656179
CID 90656179
CID 122191738
CID 122191738
CID 122191746
CID 122191746

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417283) is 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is CC1CC2CCN(c3cc(C#N)ccn3)C2CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is IPQWRBIHEJSVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-16-12-18-7-11-28(22-13-17(14-24)6-8-25-22)21(18)15-29(16)23(31)19-4-2-3-5-20(19)30-26-9-10-27-30/h2-6,8-10,13,16,18,21H,7,11-12,15H2,1H3.
What are the key properties of 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 413.49 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).