(1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane

C68H73Br2Cl4N14O11- — CID 167545143

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane
SMILESC.C.C.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2-c2cc3n(c(=O)c2)[C@H](C(=O)O)[C@H]2C[C@@H]32)nn1.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2-c2cc3n(c(=O)c2)[C@H](CO)[C@H]2C[C@@H]32)nn1.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2Br)nn1.[2H-].[N-]=[N+]=Nc1ccc(Cl)cc1Br
InChIInChI=1S/C23H21ClN4O5.C23H23ClN4O4.C13H13BrClN3O2.C6H3BrClN3.3CH4.H/c1-23(2,3)33-22(32)16-10-27(26-25-16)17-5-4-12(24)8-13(17)11-6-18-14-9-15(14)20(21(30)31)28(18)19(29)7-11;1-23(2,3)32-22(31)17-10-27(26-25-17)18-5-4-13(24)8-14(18)12-6-19-15-9-16(15)20(11-29)28(19)21(30)7-12;1-13(2,3)20-12(19)10-7-18(17-16-10)11-5-4-8(15)6-9(11)14;7-5-3-4(8)1-2-6(5)10-11-9;;;;/h4-8,10,14-15,20H,9H2,1-3H3,(H,30,31);4-8,10,15-16,20,29H,9,11H2,1-3H3;4-7H,1-3H3;1-3H;3*1H4;/q;;;;;;;-1/t14-,15+,20+;15-,16+,20-;;;;;;/m11....../s1/i;;;;;;;1+1
InChIKeyBRQREMVBCVYGSP-OQPICYCYSA-N
MW1565.05 g/mol
LogP16.51
Rot. Bonds11

About (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane

(1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane (PubChem CID 167545143) has the molecular formula C68H73Br2Cl4N14O11- and a molecular weight of 1565.05 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane.

Molecular Properties

Compound Name(1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane
PubChem CID167545143
Molecular FormulaC68H73Br2Cl4N14O11-
Molecular Weight1565.05 g/mol
Exact Mass1560.28
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane
SMILESC.C.C.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2-c2cc3n(c(=O)c2)[C@H](C(=O)O)[C@H]2C[C@@H]32)nn1.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2-c2cc3n(c(=O)c2)[C@H](CO)[C@H]2C[C@@H]32)nn1.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2Br)nn1.[2H-].[N-]=[N+]=Nc1ccc(Cl)cc1Br
InChIInChI=1S/C23H21ClN4O5.C23H23ClN4O4.C13H13BrClN3O2.C6H3BrClN3.3CH4.H/c1-23(2,3)33-22(32)16-10-27(26-25-16)17-5-4-12(24)8-13(17)11-6-18-14-9-15(14)20(21(30)31)28(18)19(29)7-11;1-23(2,3)32-22(31)17-10-27(26-25-17)18-5-4-13(24)8-14(18)12-6-19-15-9-16(15)20(11-29)28(19)21(30)7-12;1-13(2,3)20-12(19)10-7-18(17-16-10)11-5-4-8(15)6-9(11)14;7-5-3-4(8)1-2-6(5)10-11-9;;;;/h4-8,10,14-15,20H,9H2,1-3H3,(H,30,31);4-8,10,15-16,20,29H,9,11H2,1-3H3;4-7H,1-3H3;1-3H;3*1H4;/q;;;;;;;-1/t14-,15+,20+;15-,16+,20-;;;;;;/m11....../s1/i;;;;;;;1+1
InChIKeyBRQREMVBCVYGSP-OQPICYCYSA-N
XLogP16.51
TPSA321.32 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.05
LogP ≤ 516.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane?
The IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane (CID 167545143) is (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane.
What is the SMILES notation for (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane?
The canonical SMILES for (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane is C.C.C.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2-c2cc3n(c(=O)c2)[C@H](C(=O)O)[C@H]2C[C@@H]32)nn1.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2-c2cc3n(c(=O)c2)[C@H](CO)[C@H]2C[C@@H]32)nn1.CC(C)(C)OC(=O)c1cn(-c2ccc(Cl)cc2Br)nn1.[2H-].[N-]=[N+]=Nc1ccc(Cl)cc1Br.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane?
The InChIKey is BRQREMVBCVYGSP-OQPICYCYSA-N. The full InChI is InChI=1S/C23H21ClN4O5.C23H23ClN4O4.C13H13BrClN3O2.C6H3BrClN3.3CH4.H/c1-23(2,3)33-22(32)16-10-27(26-25-16)17-5-4-12(24)8-13(17)11-6-18-14-9-15(14)20(21(30)31)28(18)19(29)7-11;1-23(2,3)32-22(31)17-10-27(26-25-17)18-5-4-13(24)8-14(18)12-6-19-15-9-16(15)20(11-29)28(19)21(30)7-12;1-13(2,3)20-12(19)10-7-18(17-16-10)11-5-4-8(15)6-9(11)14;7-5-3-4(8)1-2-6(5)10-11-9;;;;/h4-8,10,14-15,20H,9H2,1-3H3,(H,30,31);4-8,10,15-16,20,29H,9,11H2,1-3H3;4-7H,1-3H3;1-3H;3*1H4;/q;;;;;;;-1/t14-,15+,20+;15-,16+,20-;;;;;;/m11....../s1/i;;;;;;;1+1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane?
(1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane has a molecular weight of 1565.05 g/mol, XLogP of 16.51, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-6-[5-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;1-azido-2-bromo-4-chlorobenzene;tert-butyl 1-[2-[(1aS,2S,7bR)-2-(hydroxymethyl)-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-6-yl]-4-chlorophenyl]triazole-4-carboxylate;tert-butyl 1-(2-bromo-4-chlorophenyl)triazole-4-carboxylate;deuteride;methane is sourced from PubChem (CID 167545143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).