tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate

C53H67BN8O10 — CID 160617813

About tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate

tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 160617813) has the molecular formula C53H67BN8O10 and a molecular weight of 986.98 g/mol. Its IUPAC name is tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 160617813
• Molecular Formula: C53H67BN8O10
• Molecular Weight: 986.98 g/mol
• Exact Mass: 986.51
• IUPAC Name: tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: CN1C(=O)C2(CN(C(=O)OC(C)(C)C)C2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.C[C@@H](Oc1nc(-c2ccc3c(c2)N(C)C(=O)C32CN(C(=O)OC(C)(C)C)C2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C31H36N6O5.C22H31BN2O5/c1-17(19-11-25(38)32-13-19)41-27-26-23(33-16-37(26)20-7-8-20)12-22(34-27)18-6-9-21-24(10-18)35(5)28(39)31(21)14-36(15-31)29(40)42-30(2,3)4;1-19(2,3)28-18(27)25-12-22(13-25)15-10-9-14(11-16(15)24(8)17(22)26)23-29-20(4,5)21(6,7)30-23/h6,9-10,12,16-17,19-20H,7-8,11,13-15H2,1-5H3,(H,32,38);9-11H,12-13H2,1-8H3/t17-,19-;/m1./s1
• InChIKey: RGHVRLCLEFTFCL-POCMBTLOSA-N
• XLogP: 6.25
• TPSA: 187.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.98
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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 tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate?

The IUPAC name of tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate (CID 160617813) is tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate.

What is the SMILES notation for tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate?

The canonical SMILES for tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate is CN1C(=O)C2(CN(C(=O)OC(C)(C)C)C2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.C[C@@H](Oc1nc(-c2ccc3c(c2)N(C)C(=O)C32CN(C(=O)OC(C)(C)C)C2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.

What is the InChIKey of tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate?

The InChIKey is RGHVRLCLEFTFCL-POCMBTLOSA-N. The full InChI is InChI=1S/C31H36N6O5.C22H31BN2O5/c1-17(19-11-25(38)32-13-19)41-27-26-23(33-16-37(26)20-7-8-20)12-22(34-27)18-6-9-21-24(10-18)35(5)28(39)31(21)14-36(15-31)29(40)42-30(2,3)4;1-19(2,3)28-18(27)25-12-22(13-25)15-10-9-14(11-16(15)24(8)17(22)26)23-29-20(4,5)21(6,7)30-23/h6,9-10,12,16-17,19-20H,7-8,11,13-15H2,1-5H3,(H,32,38);9-11H,12-13H2,1-8H3/t17-,19-;/m1./s1.

What are the key properties of tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate?

tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 986.98 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 160617813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).