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

C21H23N3O4 — CID 138557123

IUPAC6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1nc([C@@H](O)c2cccc(C)c2)cc(C(N)=O)c1C1[C@H]2COC[C@@H]12
InChIInChI=1S/C21H23N3O4/c1-10-4-3-5-11(6-10)19(25)15-7-12(20(22)26)17(18(24-15)21(27)23-2)16-13-8-28-9-14(13)16/h3-7,13-14,16,19,25H,8-9H2,1-2H3,(H2,22,26)(H,23,27)/t13-,14+,16?,19-/m0/s1
InChIKeyYYTZMGXUSJDKII-ZWVKXQFTSA-N
MW381.43 g/mol
LogP1.29
Rot. Bonds5

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

6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide (PubChem CID 138557123) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
PubChem CID138557123
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1nc([C@@H](O)c2cccc(C)c2)cc(C(N)=O)c1C1[C@H]2COC[C@@H]12
InChIInChI=1S/C21H23N3O4/c1-10-4-3-5-11(6-10)19(25)15-7-12(20(22)26)17(18(24-15)21(27)23-2)16-13-8-28-9-14(13)16/h3-7,13-14,16,19,25H,8-9H2,1-2H3,(H2,22,26)(H,23,27)/t13-,14+,16?,19-/m0/s1
InChIKeyYYTZMGXUSJDKII-ZWVKXQFTSA-N
XLogP1.29
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(R)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CID 131997410
6-[(S)-hydroxy-(3-methylphenyl)methyl]-N-methyl-4-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]pyridine-2-carboxamide
CID 160596063
[6-[hydroxy-(3-methylphenyl)methyl]-2-pyridinyl]-(3-methylphenyl)methanol
CID 175901613
(3-methylphenyl)-(6-methyl-2-pyridinyl)methanol
CID 63553989
3-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide
CID 131988907
3-amino-N-methyl-6-(3-methylphenyl)pyrazine-2-carboxamide
CID 10331970
6-[(1R)-2-methoxy-1-phenylethyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CID 138571832
(R)-(3-methylphenyl)-[(2R)-oxiran-2-yl]methanol
CID 130810989
3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 145267575
6-[(1S)-2-methoxy-1-phenylethyl]-N-methyl-4-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]pyridine-2-carboxamide
CID 159924854
2-chloro-N-methyl-2-(3-methylphenyl)acetamide
CID 62224564
3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116944657

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The IUPAC name of 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide (CID 138557123) is 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide.
What is the SMILES notation for 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The canonical SMILES for 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide is CNC(=O)c1nc([C@@H](O)c2cccc(C)c2)cc(C(N)=O)c1C1[C@H]2COC[C@@H]12.
What is the InChIKey of 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
The InChIKey is YYTZMGXUSJDKII-ZWVKXQFTSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-10-4-3-5-11(6-10)19(25)15-7-12(20(22)26)17(18(24-15)21(27)23-2)16-13-8-28-9-14(13)16/h3-7,13-14,16,19,25H,8-9H2,1-2H3,(H2,22,26)(H,23,27)/t13-,14+,16?,19-/m0/s1.
What are the key properties of 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide?
6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-3-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 138557123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).