2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide

C21H21N5O2 — CID 164612676

IUPAC2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NC3[C@H]4COC[C@@H]34)cc(Cc3ccccc3)n2)nn1
InChIInChI=1S/C21H21N5O2/c1-26-10-19(24-25-26)18-9-14(21(27)23-20-16-11-28-12-17(16)20)8-15(22-18)7-13-5-3-2-4-6-13/h2-6,8-10,16-17,20H,7,11-12H2,1H3,(H,23,27)/t16-,17+,20?
InChIKeyAEBQGWUHAHQGBR-XEWABKELSA-N
MW375.43 g/mol
LogP1.84
Rot. Bonds5

About 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide

2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide (PubChem CID 164612676) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide
PubChem CID164612676
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NC3[C@H]4COC[C@@H]34)cc(Cc3ccccc3)n2)nn1
InChIInChI=1S/C21H21N5O2/c1-26-10-19(24-25-26)18-9-14(21(27)23-20-16-11-28-12-17(16)20)8-15(22-18)7-13-5-3-2-4-6-13/h2-6,8-10,16-17,20H,7,11-12H2,1H3,(H,23,27)/t16-,17+,20?
InChIKeyAEBQGWUHAHQGBR-XEWABKELSA-N
XLogP1.84
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide?
The IUPAC name of 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide (CID 164612676) is 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide is Cn1cc(-c2cc(C(=O)NC3[C@H]4COC[C@@H]34)cc(Cc3ccccc3)n2)nn1.
What is the InChIKey of 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide?
The InChIKey is AEBQGWUHAHQGBR-XEWABKELSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26-10-19(24-25-26)18-9-14(21(27)23-20-16-11-28-12-17(16)20)8-15(22-18)7-13-5-3-2-4-6-13/h2-6,8-10,16-17,20H,7,11-12H2,1H3,(H,23,27)/t16-,17+,20?.
What are the key properties of 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide?
2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(1-methyltriazol-4-yl)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-4-carboxamide is sourced from PubChem (CID 164612676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).