2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride

C62H61B2Cl7N6O9 — CID 158014871

About 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride

2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride (PubChem CID 158014871) has the molecular formula C62H61B2Cl7N6O9 and a molecular weight of 1304.00 g/mol. Its IUPAC name is 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
• PubChem CID: 158014871
• Molecular Formula: C62H61B2Cl7N6O9
• Molecular Weight: 1304.00 g/mol
• Exact Mass: 1300.25
• IUPAC Name: 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
• SMILES: CC(C)(N)c1ccc2c(c1)B(O)OC2(C)C.CC(C)(NC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)n2cccc12)c1ccc2c(c1)B(O)OC2(C)C.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.Cl
• InChI: InChI=1S/C31H29BCl3N3O4.C19H13Cl3N2O3.C12H18BNO2.ClH/c1-29(2,17-8-10-20-21(13-17)32(40)41-30(20,3)4)36-28(39)19-9-11-26(38-12-6-7-25(19)38)24-16-31(5,42-37-24)18-14-22(33)27(35)23(34)15-18;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-11(2,14)8-5-6-9-10(7-8)13(15)16-12(9,3)4;/h6-15,40H,16H2,1-5H3,(H,36,39);2-8H,9H2,1H3,(H,25,26);5-7,15H,14H2,1-4H3;1H
• InChIKey: SJCVKYYESJXLCB-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 203.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.00
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride (CID 158014871) is 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride.

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

The canonical SMILES for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride is CC(C)(N)c1ccc2c(c1)B(O)OC2(C)C.CC(C)(NC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)n2cccc12)c1ccc2c(c1)B(O)OC2(C)C.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.Cl.

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

The InChIKey is SJCVKYYESJXLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BCl3N3O4.C19H13Cl3N2O3.C12H18BNO2.ClH/c1-29(2,17-8-10-20-21(13-17)32(40)41-30(20,3)4)36-28(39)19-9-11-26(38-12-6-7-25(19)38)24-16-31(5,42-37-24)18-14-22(33)27(35)23(34)15-18;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-11(2,14)8-5-6-9-10(7-8)13(15)16-12(9,3)4;/h6-15,40H,16H2,1-5H3,(H,36,39);2-8H,9H2,1H3,(H,25,26);5-7,15H,14H2,1-4H3;1H.

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

2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride has a molecular weight of 1304.00 g/mol, XLogP of 13.45, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-amine;N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 158014871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).