ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone

C21H30N8O3 — CID 145074297

IUPACethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCC.COc1ccc(C(=O)N2CCCC(n3ncc(C(C)(C)O)n3)C2)c(-n2nccn2)n1
InChIInChI=1S/C19H24N8O3.C2H6/c1-19(2,29)15-11-22-26(24-15)13-5-4-10-25(12-13)18(28)14-6-7-16(30-3)23-17(14)27-20-8-9-21-27;1-2/h6-9,11,13,29H,4-5,10,12H2,1-3H3;1-2H3
InChIKeyVUEPIIFZWGRLHS-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.99
Rot. Bonds5

About ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone

ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 145074297) has the molecular formula C21H30N8O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Nameethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone
PubChem CID145074297
Molecular FormulaC21H30N8O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Nameethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCC.COc1ccc(C(=O)N2CCCC(n3ncc(C(C)(C)O)n3)C2)c(-n2nccn2)n1
InChIInChI=1S/C19H24N8O3.C2H6/c1-19(2,29)15-11-22-26(24-15)13-5-4-10-25(12-13)18(28)14-6-7-16(30-3)23-17(14)27-20-8-9-21-27;1-2/h6-9,11,13,29H,4-5,10,12H2,1-3H3;1-2H3
InChIKeyVUEPIIFZWGRLHS-UHFFFAOYSA-N
XLogP1.99
TPSA124.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
CID 145069865
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 134503246
(6-methoxy-3-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975635
(2-fluoro-4-methoxyphenyl)-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95341019
[3-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 145069809
(3-pyrrolidin-1-ylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 60559089
[3-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 134503138
(2,6-dimethoxy-3-pyridinyl)-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 126439973
[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 134503384
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 25459630
(4-fluorophenyl)-[(3S)-3-[5-(4-methoxyphenyl)tetrazol-2-yl]piperidin-1-yl]methanone
CID 11589020
(2,6-dimethoxy-3-pyridinyl)-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192131

Frequently Asked Questions

What is the IUPAC name of ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone (CID 145074297) is ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone is CC.COc1ccc(C(=O)N2CCCC(n3ncc(C(C)(C)O)n3)C2)c(-n2nccn2)n1.
What is the InChIKey of ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is VUEPIIFZWGRLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O3.C2H6/c1-19(2,29)15-11-22-26(24-15)13-5-4-10-25(12-13)18(28)14-6-7-16(30-3)23-17(14)27-20-8-9-21-27;1-2/h6-9,11,13,29H,4-5,10,12H2,1-3H3;1-2H3.
What are the key properties of ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone?
ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 442.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[4-(2-hydroxypropan-2-yl)triazol-2-yl]piperidin-1-yl]-[6-methoxy-2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 145074297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).