[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane

C65H93N13O11Si — CID 159410834

IUPAC[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane
SMILESC.C.C.CC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@@H](O)CN1C(=O)c1ccccc1-n1nccn1.CC1(C)OC(=O)c2c1ccnc2O[C@@H]1CC[C@@H](CO)N(C(=O)c2ccccc2-n2nccn2)C1.O=C(c1ccccc1-n1nccn1)N1C[C@H](O)CC[C@H]1CO.[2H]CC
InChIInChI=1S/C24H25N5O5.C21H32N4O3Si.C15H18N4O3.C2H6.3CH4/c1-24(2)18-9-10-25-21(20(18)23(32)34-24)33-16-8-7-15(14-30)28(13-16)22(31)17-5-3-4-6-19(17)29-26-11-12-27-29;1-21(2,3)29(4,5)28-15-16-10-11-17(26)14-24(16)20(27)18-8-6-7-9-19(18)25-22-12-13-23-25;20-10-11-5-6-12(21)9-18(11)15(22)13-3-1-2-4-14(13)19-16-7-8-17-19;1-2;;;/h3-6,9-12,15-16,30H,7-8,13-14H2,1-2H3;6-9,12-13,16-17,26H,10-11,14-15H2,1-5H3;1-4,7-8,11-12,20-21H,5-6,9-10H2;1-2H3;3*1H4/t15-,16+;16-,17+;11-,12+;;;;/m000..../s1/i;;;1D;;;
InChIKeyLOOCOZYQFKOBRC-LQNDKJHLSA-N
MW1261.63 g/mol
LogP8.53
Rot. Bonds13

About [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane

[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane (PubChem CID 159410834) has the molecular formula C65H93N13O11Si and a molecular weight of 1261.63 g/mol. Its IUPAC name is [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane.

Molecular Properties

Compound Name[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane
PubChem CID159410834
Molecular FormulaC65H93N13O11Si
Molecular Weight1261.63 g/mol
Exact Mass1260.69
IUPAC Name[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane
SMILESC.C.C.CC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@@H](O)CN1C(=O)c1ccccc1-n1nccn1.CC1(C)OC(=O)c2c1ccnc2O[C@@H]1CC[C@@H](CO)N(C(=O)c2ccccc2-n2nccn2)C1.O=C(c1ccccc1-n1nccn1)N1C[C@H](O)CC[C@H]1CO.[2H]CC
InChIInChI=1S/C24H25N5O5.C21H32N4O3Si.C15H18N4O3.C2H6.3CH4/c1-24(2)18-9-10-25-21(20(18)23(32)34-24)33-16-8-7-15(14-30)28(13-16)22(31)17-5-3-4-6-19(17)29-26-11-12-27-29;1-21(2,3)29(4,5)28-15-16-10-11-17(26)14-24(16)20(27)18-8-6-7-9-19(18)25-22-12-13-23-25;20-10-11-5-6-12(21)9-18(11)15(22)13-3-1-2-4-14(13)19-16-7-8-17-19;1-2;;;/h3-6,9-12,15-16,30H,7-8,13-14H2,1-2H3;6-9,12-13,16-17,26H,10-11,14-15H2,1-5H3;1-4,7-8,11-12,20-21H,5-6,9-10H2;1-2H3;3*1H4/t15-,16+;16-,17+;11-,12+;;;;/m000..../s1/i;;;1D;;;
InChIKeyLOOCOZYQFKOBRC-LQNDKJHLSA-N
XLogP8.53
TPSA291.63 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.63
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane?
The IUPAC name of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane (CID 159410834) is [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane.
What is the SMILES notation for [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane?
The canonical SMILES for [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane is C.C.C.CC(C)(C)[Si](C)(C)OC[C@@H]1CC[C@@H](O)CN1C(=O)c1ccccc1-n1nccn1.CC1(C)OC(=O)c2c1ccnc2O[C@@H]1CC[C@@H](CO)N(C(=O)c2ccccc2-n2nccn2)C1.O=C(c1ccccc1-n1nccn1)N1C[C@H](O)CC[C@H]1CO.[2H]CC.
What is the InChIKey of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane?
The InChIKey is LOOCOZYQFKOBRC-LQNDKJHLSA-N. The full InChI is InChI=1S/C24H25N5O5.C21H32N4O3Si.C15H18N4O3.C2H6.3CH4/c1-24(2)18-9-10-25-21(20(18)23(32)34-24)33-16-8-7-15(14-30)28(13-16)22(31)17-5-3-4-6-19(17)29-26-11-12-27-29;1-21(2,3)29(4,5)28-15-16-10-11-17(26)14-24(16)20(27)18-8-6-7-9-19(18)25-22-12-13-23-25;20-10-11-5-6-12(21)9-18(11)15(22)13-3-1-2-4-14(13)19-16-7-8-17-19;1-2;;;/h3-6,9-12,15-16,30H,7-8,13-14H2,1-2H3;6-9,12-13,16-17,26H,10-11,14-15H2,1-5H3;1-4,7-8,11-12,20-21H,5-6,9-10H2;1-2H3;3*1H4/t15-,16+;16-,17+;11-,12+;;;;/m000..../s1/i;;;1D;;;.
What are the key properties of [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane?
[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane has a molecular weight of 1261.63 g/mol, XLogP of 8.53, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;deuterioethane;[(2S,5R)-5-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-[(3R,6S)-6-(hydroxymethyl)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one;methane is sourced from PubChem (CID 159410834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).