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

C33H38BClN4O4 — CID 170548388

IUPACtert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c(-c4ccccc4Cl)c3C#N)C2)C1
InChIInChI=1S/C33H38BClN4O4/c1-30(2,3)41-29(40)39-19-33(20-39)14-15-38(18-33)28-24(17-36)27(22-10-8-9-11-25(22)35)23-13-12-21(16-26(23)37-28)34-42-31(4,5)32(6,7)43-34/h8-13,16H,14-15,18-20H2,1-7H3
InChIKeyNSVCSDJZWJGKSX-UHFFFAOYSA-N
MW600.96 g/mol
LogP6.17
Rot. Bonds3

About tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548388) has the molecular formula C33H38BClN4O4 and a molecular weight of 600.96 g/mol. Its IUPAC name is tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170548388
Molecular FormulaC33H38BClN4O4
Molecular Weight600.96 g/mol
Exact Mass600.27
IUPAC Nametert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c(-c4ccccc4Cl)c3C#N)C2)C1
InChIInChI=1S/C33H38BClN4O4/c1-30(2,3)41-29(40)39-19-33(20-39)14-15-38(18-33)28-24(17-36)27(22-10-8-9-11-25(22)35)23-13-12-21(16-26(23)37-28)34-42-31(4,5)32(6,7)43-34/h8-13,16H,14-15,18-20H2,1-7H3
InChIKeyNSVCSDJZWJGKSX-UHFFFAOYSA-N
XLogP6.17
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.96
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548388) is tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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-[4-(2-chlorophenyl)-3-cyano-7-(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-[4-(2-chlorophenyl)-3-cyano-7-(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(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c(-c4ccccc4Cl)c3C#N)C2)C1.
What is the InChIKey of tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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 NSVCSDJZWJGKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BClN4O4/c1-30(2,3)41-29(40)39-19-33(20-39)14-15-38(18-33)28-24(17-36)27(22-10-8-9-11-25(22)35)23-13-12-21(16-26(23)37-28)34-42-31(4,5)32(6,7)43-34/h8-13,16H,14-15,18-20H2,1-7H3.
What are the key properties of tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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-[4-(2-chlorophenyl)-3-cyano-7-(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 600.96 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(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 170548388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).