N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide

C21H29N5O3 — CID 71760138

IUPACN-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO)c1cccnc1
InChIInChI=1S/C21H29N5O3/c27-14-20-18(23-21(28)16-6-3-10-22-12-16)8-7-17(29-20)9-11-26-13-19(24-25-26)15-4-1-2-5-15/h3,6,10,12-13,15,17-18,20,27H,1-2,4-5,7-9,11,14H2,(H,23,28)/t17-,18+,20+/m1/s1
InChIKeyJAHQNXWPFXREPC-HBFSDRIKSA-N
MW399.50 g/mol
LogP2.06
Rot. Bonds7

About N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide

N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide (PubChem CID 71760138) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
PubChem CID71760138
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO)c1cccnc1
InChIInChI=1S/C21H29N5O3/c27-14-20-18(23-21(28)16-6-3-10-22-12-16)8-7-17(29-20)9-11-26-13-19(24-25-26)15-4-1-2-5-15/h3,6,10,12-13,15,17-18,20,27H,1-2,4-5,7-9,11,14H2,(H,23,28)/t17-,18+,20+/m1/s1
InChIKeyJAHQNXWPFXREPC-HBFSDRIKSA-N
XLogP2.06
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3R,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54645059
N-[(2S,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54639323
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54644668
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54645748
1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
CID 54645791
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54644086
N-[(2R,3R,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54638338
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 54643918
N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
CID 54643560
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54641838
N-[(2R,3R,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54645028
1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3,4-dichlorophenyl)urea
CID 54645104

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide (CID 71760138) is N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide is O=C(N[C@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO)c1cccnc1.
What is the InChIKey of N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is JAHQNXWPFXREPC-HBFSDRIKSA-N. The full InChI is InChI=1S/C21H29N5O3/c27-14-20-18(23-21(28)16-6-3-10-22-12-16)8-7-17(29-20)9-11-26-13-19(24-25-26)15-4-1-2-5-15/h3,6,10,12-13,15,17-18,20,27H,1-2,4-5,7-9,11,14H2,(H,23,28)/t17-,18+,20+/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[2-(4-cyclopentyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71760138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).