(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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

C62H57B2Cl7N6O9 — CID 158247556

About (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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

(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 158247556) has the molecular formula C62H57B2Cl7N6O9 and a molecular weight of 1299.97 g/mol. Its IUPAC name is (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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: (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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: 158247556
• Molecular Formula: C62H57B2Cl7N6O9
• Molecular Weight: 1299.97 g/mol
• Exact Mass: 1296.22
• IUPAC Name: (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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: CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)NCc3ccc4c(c3)B(O)OC43CCCC3)c3cccn23)=NO1.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.Cl.NCc1ccc2c(c1)B(O)OC21CCCC1
• InChI: InChI=1S/C31H27BCl3N3O4.C19H13Cl3N2O3.C12H16BNO2.ClH/c1-30(19-14-23(33)28(35)24(34)15-19)16-25(37-42-30)27-9-7-20(26-5-4-12-38(26)27)29(39)36-17-18-6-8-21-22(13-18)32(40)41-31(21)10-2-3-11-31;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;14-8-9-3-4-10-11(7-9)13(15)16-12(10)5-1-2-6-12;/h4-9,12-15,40H,2-3,10-11,16-17H2,1H3,(H,36,39);2-8H,9H2,1H3,(H,25,26);3-4,7,15H,1-2,5-6,8,14H2;1H
• InChIKey: AGMGRVRVTIOKMD-UHFFFAOYSA-N
• XLogP: 13.05
• 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	1299.97
LogP ≤ 5	13.05
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 (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 158247556) is (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)NCc3ccc4c(c3)B(O)OC43CCCC3)c3cccn23)=NO1.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.Cl.NCc1ccc2c(c1)B(O)OC21CCCC1.

What is the InChIKey of (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 AGMGRVRVTIOKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BCl3N3O4.C19H13Cl3N2O3.C12H16BNO2.ClH/c1-30(19-14-23(33)28(35)24(34)15-19)16-25(37-42-30)27-9-7-20(26-5-4-12-38(26)27)29(39)36-17-18-6-8-21-22(13-18)32(40)41-31(21)10-2-3-11-31;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;14-8-9-3-4-10-11(7-9)13(15)16-12(10)5-1-2-6-12;/h4-9,12-15,40H,2-3,10-11,16-17H2,1H3,(H,36,39);2-8H,9H2,1H3,(H,25,26);3-4,7,15H,1-2,5-6,8,14H2;1H.

What are the key properties of (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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?

(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 1299.97 g/mol, XLogP of 13.05, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methanamine;N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-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 158247556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).