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

C20H21N3O4 — CID 131997356

IUPAC6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-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(C(O)c2ccccc2)n1
InChIInChI=1S/C20H21N3O4/c1-21-20(26)16-8-12(19(25)23-17-13-9-27-10-14(13)17)7-15(22-16)18(24)11-5-3-2-4-6-11/h2-8,13-14,17-18,24H,9-10H2,1H3,(H,21,26)(H,23,25)/t13-,14+,17?,18?
InChIKeyZLWRGACJVBOQDY-MWABVPJASA-N
MW367.41 g/mol
LogP0.90
Rot. Bonds5

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

6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide (PubChem CID 131997356) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
PubChem CID131997356
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-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(C(O)c2ccccc2)n1
InChIInChI=1S/C20H21N3O4/c1-21-20(26)16-8-12(19(25)23-17-13-9-27-10-14(13)17)7-15(22-16)18(24)11-5-3-2-4-6-11/h2-8,13-14,17-18,24H,9-10H2,1H3,(H,21,26)(H,23,25)/t13-,14+,17?,18?
InChIKeyZLWRGACJVBOQDY-MWABVPJASA-N
XLogP0.90
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The IUPAC name of 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide (CID 131997356) is 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide.
What is the SMILES notation for 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The canonical SMILES for 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-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(C(O)c2ccccc2)n1.
What is the InChIKey of 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The InChIKey is ZLWRGACJVBOQDY-MWABVPJASA-N. The full InChI is InChI=1S/C20H21N3O4/c1-21-20(26)16-8-12(19(25)23-17-13-9-27-10-14(13)17)7-15(22-16)18(24)11-5-3-2-4-6-11/h2-8,13-14,17-18,24H,9-10H2,1H3,(H,21,26)(H,23,25)/t13-,14+,17?,18?.
What are the key properties of 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide has a molecular weight of 367.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(phenyl)methyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 131997356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).