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

C20H21N3O3 — CID 138557111

IUPAC6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc(Cc2ccccc2)n1
InChIInChI=1S/C20H21N3O3/c1-21-20(25)17-9-13(19(24)23-18-15-10-26-11-16(15)18)8-14(22-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,18H,7,10-11H2,1H3,(H,21,25)(H,23,24)/t15-,16+,18?
InChIKeyHJJSDEMGKRTLIU-BYICEURKSA-N
MW351.41 g/mol
LogP1.41
Rot. Bonds5

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

6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide (PubChem CID 138557111) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
PubChem CID138557111
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc(Cc2ccccc2)n1
InChIInChI=1S/C20H21N3O3/c1-21-20(25)17-9-13(19(24)23-18-15-10-26-11-16(15)18)8-14(22-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,18H,7,10-11H2,1H3,(H,21,25)(H,23,24)/t15-,16+,18?
InChIKeyHJJSDEMGKRTLIU-BYICEURKSA-N
XLogP1.41
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The IUPAC name of 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide (CID 138557111) is 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide.
What is the SMILES notation for 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The canonical SMILES for 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc(Cc2ccccc2)n1.
What is the InChIKey of 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The InChIKey is HJJSDEMGKRTLIU-BYICEURKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-21-20(25)17-9-13(19(24)23-18-15-10-26-11-16(15)18)8-14(22-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,18H,7,10-11H2,1H3,(H,21,25)(H,23,24)/t15-,16+,18?.
What are the key properties of 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 138557111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).