N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide

C20H29N3O5 — CID 53382747

IUPACN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccncc1
InChIInChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m0/s1
InChIKeyZAWCCEHPCRSVNF-RCCFBDPRSA-N
MW391.47 g/mol
LogP0.65
Rot. Bonds7

About N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide (PubChem CID 53382747) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide
PubChem CID53382747
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccncc1
InChIInChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m0/s1
InChIKeyZAWCCEHPCRSVNF-RCCFBDPRSA-N
XLogP0.65
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide (CID 53382747) is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide is O=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO)c1ccncc1.
What is the InChIKey of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide?
The InChIKey is ZAWCCEHPCRSVNF-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide?
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(oxane-4-carbonylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 53382747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).