N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide

C22H33N3O4 — CID 54645194

IUPACN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
SMILESO=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C22H33N3O4/c26-15-20-19(25-22(28)17-4-2-1-3-5-17)7-6-18(29-20)10-13-24-21(27)14-16-8-11-23-12-9-16/h8-9,11-12,17-20,26H,1-7,10,13-15H2,(H,24,27)(H,25,28)/t18-,19-,20-/m1/s1
InChIKeyPHWZIUDRMQAZAD-VAMGGRTRSA-N
MW403.52 g/mol
LogP1.74
Rot. Bonds8

About N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide (PubChem CID 54645194) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
PubChem CID54645194
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
SMILESO=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C22H33N3O4/c26-15-20-19(25-22(28)17-4-2-1-3-5-17)7-6-18(29-20)10-13-24-21(27)14-16-8-11-23-12-9-16/h8-9,11-12,17-20,26H,1-7,10,13-15H2,(H,24,27)(H,25,28)/t18-,19-,20-/m1/s1
InChIKeyPHWZIUDRMQAZAD-VAMGGRTRSA-N
XLogP1.74
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54644853
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644159
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644157
N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54643277
N-[(2R,3R,6R)-6-[2-(cyclopentanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54645634
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645063
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645066
N-[(2R,3R,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639842
N-[(2S,3S,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639841
N-[2-[(2R,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide
CID 54645626
N-[2-[(2S,5S,6S)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54640588
N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54640040

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide (CID 54645194) is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide is O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The InChIKey is PHWZIUDRMQAZAD-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H33N3O4/c26-15-20-19(25-22(28)17-4-2-1-3-5-17)7-6-18(29-20)10-13-24-21(27)14-16-8-11-23-12-9-16/h8-9,11-12,17-20,26H,1-7,10,13-15H2,(H,24,27)(H,25,28)/t18-,19-,20-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide has a molecular weight of 403.52 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 54645194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).