N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide

C20H30N6O3 — CID 54638803

IUPACN-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
SMILESCN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1
InChIInChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18+,19+/m1/s1
InChIKeyNKPFHNDONDWVBL-QYZOEREBSA-N
MW402.50 g/mol
LogP0.39
Rot. Bonds9

About N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide

N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide (PubChem CID 54638803) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
PubChem CID54638803
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC NameN-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
SMILESCN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1
InChIInChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18+,19+/m1/s1
InChIKeyNKPFHNDONDWVBL-QYZOEREBSA-N
XLogP0.39
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
CID 155289295
2-benzyl-6-(1-methyltriazol-4-yl)-N-(oxan-4-yl)pyridine-4-carboxamide
CID 164618820
2-benzyl-6-(1-methyltriazol-4-yl)-N-[2-[(2S)-morpholin-2-yl]ethyl]pyridine-4-carboxamide
CID 164620279
2-benzyl-6-(1-methyltriazol-4-yl)-N-[2-[(2R)-morpholin-2-yl]ethyl]pyridine-4-carboxamide
CID 164624835
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-4-carboxamide
CID 53382804
GlyTouCan:G33011EL
CID 54639061
2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide
CID 53382655
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 53382734
GlyTouCan:G71609JV
CID 54638952
GlyTouCan:G50191DW
CID 54638953
GlyTouCan:G45534OJ
CID 54639058
GlyTouCan:G94519QH
CID 54639059

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide (CID 54638803) is N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide is CN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1.
What is the InChIKey of N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?
The InChIKey is NKPFHNDONDWVBL-QYZOEREBSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18+,19+/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide?
N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide has a molecular weight of 402.50 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 54638803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).