magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide

C60H69BrMgN10O8 — CID 159384194

IUPACmagnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide
SMILESC1CCOC1.COC(=O)Cc1nc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)oc1-c1ccccc1.C[C@@H]1CC[C@@H](c2nc(CC(C)(C)O)c(-c3ccccc3)o2)CN1C(=O)c1ccccc1-n1nccn1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C28H31N5O3.C27H27N5O4.C4H8O.CH3.BrH.Mg/c1-19-13-14-21(18-32(19)27(34)22-11-7-8-12-24(22)33-29-15-16-30-33)26-31-23(17-28(2,3)35)25(36-26)20-9-5-4-6-10-20;1-18-12-13-20(17-31(18)27(34)21-10-6-7-11-23(21)32-28-14-15-29-32)26-30-22(16-24(33)35-2)25(36-26)19-8-4-3-5-9-19;1-2-4-5-3-1;;;/h4-12,15-16,19,21,35H,13-14,17-18H2,1-3H3;3-11,14-15,18,20H,12-13,16-17H2,1-2H3;1-4H2;1H3;1H;/q;;;-1;;+2/p-1/t19-,21-;18-,20-;;;;/m11..../s1
InChIKeyDVEJAWGSNCUPCC-AUGMUWRYSA-M
MW1162.48 g/mol
LogP6.56
Rot. Bonds12

About magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide

magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide (PubChem CID 159384194) has the molecular formula C60H69BrMgN10O8 and a molecular weight of 1162.48 g/mol. Its IUPAC name is magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide
PubChem CID159384194
Molecular FormulaC60H69BrMgN10O8
Molecular Weight1162.48 g/mol
Exact Mass1160.43
IUPAC Namemagnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide
SMILESC1CCOC1.COC(=O)Cc1nc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)oc1-c1ccccc1.C[C@@H]1CC[C@@H](c2nc(CC(C)(C)O)c(-c3ccccc3)o2)CN1C(=O)c1ccccc1-n1nccn1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C28H31N5O3.C27H27N5O4.C4H8O.CH3.BrH.Mg/c1-19-13-14-21(18-32(19)27(34)22-11-7-8-12-24(22)33-29-15-16-30-33)26-31-23(17-28(2,3)35)25(36-26)20-9-5-4-6-10-20;1-18-12-13-20(17-31(18)27(34)21-10-6-7-11-23(21)32-28-14-15-29-32)26-30-22(16-24(33)35-2)25(36-26)19-8-4-3-5-9-19;1-2-4-5-3-1;;;/h4-12,15-16,19,21,35H,13-14,17-18H2,1-3H3;3-11,14-15,18,20H,12-13,16-17H2,1-2H3;1-4H2;1H3;1H;/q;;;-1;;+2/p-1/t19-,21-;18-,20-;;;;/m11..../s1
InChIKeyDVEJAWGSNCUPCC-AUGMUWRYSA-M
XLogP6.56
TPSA209.86 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.48
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 139565446
[5-[4-(1-hydroxyethyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123669680
magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 5-bromo-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate;methyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate;trimethylalumane;bromide
CID 158937271
[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344978
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
[(2S,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146676327
[5-[5-[(2S)-2-hydroxybutan-2-yl]-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146157833
[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314116
sodium;hydride;[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;iodomethane;[(2R,5R)-5-[5-(2-methoxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 159115643
[(2R,5R)-5-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344748
[(2R,5R)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
[(2R,5R)-5-[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121315932

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide?
The IUPAC name of magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide (CID 159384194) is magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide.
What is the SMILES notation for magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide?
The canonical SMILES for magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide is C1CCOC1.COC(=O)Cc1nc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)oc1-c1ccccc1.C[C@@H]1CC[C@@H](c2nc(CC(C)(C)O)c(-c3ccccc3)o2)CN1C(=O)c1ccccc1-n1nccn1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide?
The InChIKey is DVEJAWGSNCUPCC-AUGMUWRYSA-M. The full InChI is InChI=1S/C28H31N5O3.C27H27N5O4.C4H8O.CH3.BrH.Mg/c1-19-13-14-21(18-32(19)27(34)22-11-7-8-12-24(22)33-29-15-16-30-33)26-31-23(17-28(2,3)35)25(36-26)20-9-5-4-6-10-20;1-18-12-13-20(17-31(18)27(34)21-10-6-7-11-23(21)32-28-14-15-29-32)26-30-22(16-24(33)35-2)25(36-26)19-8-4-3-5-9-19;1-2-4-5-3-1;;;/h4-12,15-16,19,21,35H,13-14,17-18H2,1-3H3;3-11,14-15,18,20H,12-13,16-17H2,1-2H3;1-4H2;1H3;1H;/q;;;-1;;+2/p-1/t19-,21-;18-,20-;;;;/m11..../s1.
What are the key properties of magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide?
magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide has a molecular weight of 1162.48 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methyl 2-[2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-5-phenyl-1,3-oxazol-4-yl]acetate;oxolane;bromide is sourced from PubChem (CID 159384194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).