tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate

C31H41BN4O6 — CID 138968681

IUPACtert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate
SMILESC=C1C2C=CC(n3c(=O)n(-c4ccccc4)c(=O)n32)C1(B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H41BN4O6/c1-20-23-14-15-24(36-26(38)34(25(37)35(23)36)22-12-10-9-11-13-22)31(20,32-41-29(5,6)30(7,8)42-32)21-16-18-33(19-17-21)27(39)40-28(2,3)4/h9-15,21,23-24H,1,16-19H2,2-8H3
InChIKeyIZOOYWXUDXBZCF-UHFFFAOYSA-N
MW576.50 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate

tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate (PubChem CID 138968681) has the molecular formula C31H41BN4O6 and a molecular weight of 576.50 g/mol. Its IUPAC name is tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate
PubChem CID138968681
Molecular FormulaC31H41BN4O6
Molecular Weight576.50 g/mol
Exact Mass576.31
IUPAC Nametert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate
SMILESC=C1C2C=CC(n3c(=O)n(-c4ccccc4)c(=O)n32)C1(B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H41BN4O6/c1-20-23-14-15-24(36-26(38)34(25(37)35(23)36)22-12-10-9-11-13-22)31(20,32-41-29(5,6)30(7,8)42-32)21-16-18-33(19-17-21)27(39)40-28(2,3)4/h9-15,21,23-24H,1,16-19H2,2-8H3
InChIKeyIZOOYWXUDXBZCF-UHFFFAOYSA-N
XLogP4.50
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate (CID 138968681) is tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate is C=C1C2C=CC(n3c(=O)n(-c4ccccc4)c(=O)n32)C1(B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate?
The InChIKey is IZOOYWXUDXBZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BN4O6/c1-20-23-14-15-24(36-26(38)34(25(37)35(23)36)22-12-10-9-11-13-22)31(20,32-41-29(5,6)30(7,8)42-32)21-16-18-33(19-17-21)27(39)40-28(2,3)4/h9-15,21,23-24H,1,16-19H2,2-8H3.
What are the key properties of tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate has a molecular weight of 576.50 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-methylidene-3,5-dioxo-4-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-10-en-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138968681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).