tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C27H35BN4O4 — CID 170548608

IUPACtert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc4ccccc4c(B4OC(C)(C)C(C)(C)O4)c3C#N)C2)C1
InChIInChI=1S/C27H35BN4O4/c1-24(2,3)34-23(33)32-16-27(17-32)12-13-31(15-27)22-19(14-29)21(18-10-8-9-11-20(18)30-22)28-35-25(4,5)26(6,7)36-28/h8-11H,12-13,15-17H2,1-7H3
InChIKeyMNIZCZDELXTNER-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548608) has the molecular formula C27H35BN4O4 and a molecular weight of 490.41 g/mol. Its IUPAC name is tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170548608
Molecular FormulaC27H35BN4O4
Molecular Weight490.41 g/mol
Exact Mass490.28
IUPAC Nametert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc4ccccc4c(B4OC(C)(C)C(C)(C)O4)c3C#N)C2)C1
InChIInChI=1S/C27H35BN4O4/c1-24(2,3)34-23(33)32-16-27(17-32)12-13-31(15-27)22-19(14-29)21(18-10-8-9-11-20(18)30-22)28-35-25(4,5)26(6,7)36-28/h8-11H,12-13,15-17H2,1-7H3
InChIKeyMNIZCZDELXTNER-UHFFFAOYSA-N
XLogP3.85
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548608) is tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc4ccccc4c(B4OC(C)(C)C(C)(C)O4)c3C#N)C2)C1.
What is the InChIKey of tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is MNIZCZDELXTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BN4O4/c1-24(2,3)34-23(33)32-16-27(17-32)12-13-31(15-27)22-19(14-29)21(18-10-8-9-11-20(18)30-22)28-35-25(4,5)26(6,7)36-28/h8-11H,12-13,15-17H2,1-7H3.
What are the key properties of tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 490.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).