2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H34BN3O5 — CID 174144101

About 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 174144101) has the molecular formula C29H34BN3O5 and a molecular weight of 515.42 g/mol. Its IUPAC name is 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 174144101
• Molecular Formula: C29H34BN3O5
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: CC1(C)OB(c2ccc(Cn3ncc4cccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)OC1(C)C
• InChI: InChI=1S/C29H34BN3O5/c1-27(2)28(3,4)38-30(37-27)21-10-8-18(9-11-21)17-33-24-19(16-31-33)6-5-7-23(24)25(34)32-22-14-29(15-22)12-20(13-29)26(35)36/h5-11,16,20,22H,12-15,17H2,1-4H3,(H,32,34)(H,35,36)
• InChIKey: FFBDJBOKDIGENN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 174144101) is 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CC1(C)OB(c2ccc(Cn3ncc4cccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)OC1(C)C.

What is the InChIKey of 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is FFBDJBOKDIGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BN3O5/c1-27(2)28(3,4)38-30(37-27)21-10-8-18(9-11-21)17-33-24-19(16-31-33)6-5-7-23(24)25(34)32-22-14-29(15-22)12-20(13-29)26(35)36/h5-11,16,20,22H,12-15,17H2,1-4H3,(H,32,34)(H,35,36).

What are the key properties of 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 515.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 174144101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).