5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride

C63H67B2Cl5N6O9 — CID 157422831

About 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride

5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride (PubChem CID 157422831) has the molecular formula C63H67B2Cl5N6O9 and a molecular weight of 1251.15 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride
• PubChem CID: 157422831
• Molecular Formula: C63H67B2Cl5N6O9
• Molecular Weight: 1251.15 g/mol
• Exact Mass: 1248.36
• IUPAC Name: 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride
• SMILES: C.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.CCC1(CC)OB(O)c2cc(CN)ccc21.CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)cc(Cl)c5)C4)n4cccc34)ccc21.Cl
• InChI: InChI=1S/C31H30BCl2N3O4.C19H14Cl2N2O3.C12H18BNO2.CH4.ClH/c1-4-31(5-2)24-10-8-19(13-25(24)32(39)40-31)18-35-29(38)23-9-11-28(37-12-6-7-27(23)37)26-17-30(3,41-36-26)20-14-21(33)16-22(34)15-20;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)17-5-4-14(18(24)25)16-3-2-6-23(16)17;1-3-12(4-2)10-6-5-9(8-14)7-11(10)13(15)16-12;;/h6-16,39H,4-5,17-18H2,1-3H3,(H,35,38);2-9H,10H2,1H3,(H,24,25);5-7,15H,3-4,8,14H2,1-2H3;1H4;1H
• InChIKey: VSPWHVVIMNMLTI-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 203.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.15
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride (CID 157422831) is 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride.

What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride is C.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.CCC1(CC)OB(O)c2cc(CN)ccc21.CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)cc(Cl)c5)C4)n4cccc34)ccc21.Cl.

What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

The InChIKey is VSPWHVVIMNMLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BCl2N3O4.C19H14Cl2N2O3.C12H18BNO2.CH4.ClH/c1-4-31(5-2)24-10-8-19(13-25(24)32(39)40-31)18-35-29(38)23-9-11-28(37-12-6-7-27(23)37)26-17-30(3,41-36-26)20-14-21(33)16-22(34)15-20;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)17-5-4-14(18(24)25)16-3-2-6-23(16)17;1-3-12(4-2)10-6-5-9(8-14)7-11(10)13(15)16-12;;/h6-16,39H,4-5,17-18H2,1-3H3,(H,35,38);2-9H,10H2,1H3,(H,24,25);5-7,15H,3-4,8,14H2,1-2H3;1H4;1H.

What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride?

5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride has a molecular weight of 1251.15 g/mol, XLogP of 12.87, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;methane;hydrochloride is sourced from PubChem (CID 157422831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).