tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate

C32H39BN6O6 — CID 142561796

About tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate (PubChem CID 142561796) has the molecular formula C32H39BN6O6 and a molecular weight of 614.51 g/mol. Its IUPAC name is tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate
• PubChem CID: 142561796
• Molecular Formula: C32H39BN6O6
• Molecular Weight: 614.51 g/mol
• Exact Mass: 614.30
• IUPAC Name: tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)N2N=Cc3ccc(Nc4ncc5cccc(OC6CCC(O)CC6)c5n4)cc3B2O)CC1
• InChI: InChI=1S/C32H39BN6O6/c1-32(2,3)45-31(42)38-15-13-20(14-16-38)29(41)39-33(43)26-17-23(8-7-21(26)19-35-39)36-30-34-18-22-5-4-6-27(28(22)37-30)44-25-11-9-24(40)10-12-25/h4-8,17-20,24-25,40,43H,9-16H2,1-3H3,(H,34,36,37)
• InChIKey: JZFSMXWBFNJYKC-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate (CID 142561796) is tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2N=Cc3ccc(Nc4ncc5cccc(OC6CCC(O)CC6)c5n4)cc3B2O)CC1.

What is the InChIKey of tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate?

The InChIKey is JZFSMXWBFNJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BN6O6/c1-32(2,3)45-31(42)38-15-13-20(14-16-38)29(41)39-33(43)26-17-23(8-7-21(26)19-35-39)36-30-34-18-22-5-4-6-27(28(22)37-30)44-25-11-9-24(40)10-12-25/h4-8,17-20,24-25,40,43H,9-16H2,1-3H3,(H,34,36,37).

What are the key properties of tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate has a molecular weight of 614.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-hydroxy-7-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2,3,1-benzodiazaborinine-2-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 142561796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).