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

C60H57B2Cl7N6O9 — CID 159868115

IUPAC1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride
SMILESCC(N)c1ccc2c(c1)B(O)OC2(C)C.CC(NC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)c2cccn12)c1ccc2c(c1)B(O)OC2(C)C.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl
InChIInChI=1S/C30H27BCl3N3O4.C19H13Cl3N2O3.C11H16BNO2.ClH/c1-16(17-7-9-20-21(12-17)31(39)40-29(20,2)3)35-28(38)26-10-8-19(25-6-5-11-37(25)26)24-15-30(4,41-36-24)18-13-22(32)27(34)23(33)14-18;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-7(13)8-4-5-9-10(6-8)12(14)15-11(9,2)3;/h5-14,16,39H,15H2,1-4H3,(H,35,38);2-8H,9H2,1H3,(H,25,26);4-7,14H,13H2,1-3H3;1H
InChIKeyNTGRUXDMMOMOCY-UHFFFAOYSA-N
MW1275.94 g/mol
LogP13.10
Rot. Bonds9

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

1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride (PubChem CID 159868115) has the molecular formula C60H57B2Cl7N6O9 and a molecular weight of 1275.94 g/mol. Its IUPAC name is 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride
PubChem CID159868115
Molecular FormulaC60H57B2Cl7N6O9
Molecular Weight1275.94 g/mol
Exact Mass1272.22
IUPAC Name1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride
SMILESCC(N)c1ccc2c(c1)B(O)OC2(C)C.CC(NC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)c2cccn12)c1ccc2c(c1)B(O)OC2(C)C.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl
InChIInChI=1S/C30H27BCl3N3O4.C19H13Cl3N2O3.C11H16BNO2.ClH/c1-16(17-7-9-20-21(12-17)31(39)40-29(20,2)3)35-28(38)26-10-8-19(25-6-5-11-37(25)26)24-15-30(4,41-36-24)18-13-22(32)27(34)23(33)14-18;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-7(13)8-4-5-9-10(6-8)12(14)15-11(9,2)3;/h5-14,16,39H,15H2,1-4H3,(H,35,38);2-8H,9H2,1H3,(H,25,26);4-7,14H,13H2,1-3H3;1H
InChIKeyNTGRUXDMMOMOCY-UHFFFAOYSA-N
XLogP13.10
TPSA203.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.94
LogP ≤ 513.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575731
N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575782
N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575832
N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575833
N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575947
N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575949
N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71576006
N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71576009
N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)-8-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-5-carboxamide
CID 71576342
N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71576389
N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71576426
N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 89577961

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride (CID 159868115) is 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride is CC(N)c1ccc2c(c1)B(O)OC2(C)C.CC(NC(=O)c1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)c2cccn12)c1ccc2c(c1)B(O)OC2(C)C.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl.
What is the InChIKey of 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
The InChIKey is NTGRUXDMMOMOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BCl3N3O4.C19H13Cl3N2O3.C11H16BNO2.ClH/c1-16(17-7-9-20-21(12-17)31(39)40-29(20,2)3)35-28(38)26-10-8-19(25-6-5-11-37(25)26)24-15-30(4,41-36-24)18-13-22(32)27(34)23(33)14-18;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-7(13)8-4-5-9-10(6-8)12(14)15-11(9,2)3;/h5-14,16,39H,15H2,1-4H3,(H,35,38);2-8H,9H2,1H3,(H,25,26);4-7,14H,13H2,1-3H3;1H.
What are the key properties of 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride has a molecular weight of 1275.94 g/mol, XLogP of 13.10, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanamine;N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 159868115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).