tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C35H42BN3O4 — CID 123560784

IUPACtert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC2CC1C1N=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)CN1
InChIInChI=1S/C35H42BN3O4/c1-33(2,3)41-32(40)39-29-18-26(29)19-30(39)31-37-20-28(38-31)22-10-8-21(9-11-22)23-12-13-25-17-27(15-14-24(25)16-23)36-42-34(4,5)35(6,7)43-36/h8-17,26,29-31,37H,18-20H2,1-7H3
InChIKeyOPITZDUYWKFBRN-UHFFFAOYSA-N
MW579.55 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123560784) has the molecular formula C35H42BN3O4 and a molecular weight of 579.55 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID123560784
Molecular FormulaC35H42BN3O4
Molecular Weight579.55 g/mol
Exact Mass579.33
IUPAC Nametert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC2CC1C1N=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)CN1
InChIInChI=1S/C35H42BN3O4/c1-33(2,3)41-32(40)39-29-18-26(29)19-30(39)31-37-20-28(38-31)22-10-8-21(9-11-22)23-12-13-25-17-27(15-14-24(25)16-23)36-42-34(4,5)35(6,7)43-36/h8-17,26,29-31,37H,18-20H2,1-7H3
InChIKeyOPITZDUYWKFBRN-UHFFFAOYSA-N
XLogP5.92
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498952
tert-butyl (1R,5R)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58499017
tert-butyl (1R,3S,5R)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58501754
tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 123621396
Tert-butyl 2-[2-methyl-4-[6-(3-methylphenyl)naphthalen-2-yl]-1,5-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123798780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 123560784) is tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC2CC1C1N=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)CN1.
What is the InChIKey of tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is OPITZDUYWKFBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BN3O4/c1-33(2,3)41-32(40)39-29-18-26(29)19-30(39)31-37-20-28(38-31)22-10-8-21(9-11-22)23-12-13-25-17-27(15-14-24(25)16-23)36-42-34(4,5)35(6,7)43-36/h8-17,26,29-31,37H,18-20H2,1-7H3.
What are the key properties of tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 579.55 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123560784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).