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

C21H23N3O3 — CID 131997330

IUPAC2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc([C@H](C)c2ccccc2)n1
InChIInChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19?/m1/s1
InChIKeyVTIIKJCRYRUFLT-QSLRQCLCSA-N
MW365.43 g/mol
LogP1.97
Rot. Bonds5

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

2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide (PubChem CID 131997330) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
PubChem CID131997330
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc([C@H](C)c2ccccc2)n1
InChIInChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19?/m1/s1
InChIKeyVTIIKJCRYRUFLT-QSLRQCLCSA-N
XLogP1.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide?
The IUPAC name of 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide (CID 131997330) is 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide.
What is the SMILES notation for 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide?
The canonical SMILES for 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc([C@H](C)c2ccccc2)n1.
What is the InChIKey of 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide?
The InChIKey is VTIIKJCRYRUFLT-QSLRQCLCSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19?/m1/s1.
What are the key properties of 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide?
2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide has a molecular weight of 365.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 131997330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).