tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C37H45BN4O5 — CID 66837267

IUPACtert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC1Oc2cc(-c3cnc([C@@H]4C5CCC(CC5)N4C(=O)OC(C)(C)C)[nH]3)ccc2-c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n21
InChIInChI=1S/C37H45BN4O5/c1-21-41-29-16-12-25(38-46-36(5,6)37(7,8)47-38)17-24(29)18-30(41)27-15-11-23(19-31(27)44-21)28-20-39-33(40-28)32-22-9-13-26(14-10-22)42(32)34(43)45-35(2,3)4/h11-12,15-22,26,32H,9-10,13-14H2,1-8H3,(H,39,40)/t21?,22?,26?,32-/m0/s1
InChIKeyXVOPCOCOIQPDLA-MYEONQPVSA-N
MW636.60 g/mol
LogP7.76
Rot. Bonds3

About tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 66837267) has the molecular formula C37H45BN4O5 and a molecular weight of 636.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID66837267
Molecular FormulaC37H45BN4O5
Molecular Weight636.60 g/mol
Exact Mass636.35
IUPAC Nametert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC1Oc2cc(-c3cnc([C@@H]4C5CCC(CC5)N4C(=O)OC(C)(C)C)[nH]3)ccc2-c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n21
InChIInChI=1S/C37H45BN4O5/c1-21-41-29-16-12-25(38-46-36(5,6)37(7,8)47-38)17-24(29)18-30(41)27-15-11-23(19-31(27)44-21)28-20-39-33(40-28)32-22-9-13-26(14-10-22)42(32)34(43)45-35(2,3)4/h11-12,15-22,26,32H,9-10,13-14H2,1-8H3,(H,39,40)/t21?,22?,26?,32-/m0/s1
InChIKeyXVOPCOCOIQPDLA-MYEONQPVSA-N
XLogP7.76
TPSA90.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 66837267) is tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC1Oc2cc(-c3cnc([C@@H]4C5CCC(CC5)N4C(=O)OC(C)(C)C)[nH]3)ccc2-c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n21.
What is the InChIKey of tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is XVOPCOCOIQPDLA-MYEONQPVSA-N. The full InChI is InChI=1S/C37H45BN4O5/c1-21-41-29-16-12-25(38-46-36(5,6)37(7,8)47-38)17-24(29)18-30(41)27-15-11-23(19-31(27)44-21)28-20-39-33(40-28)32-22-9-13-26(14-10-22)42(32)34(43)45-35(2,3)4/h11-12,15-22,26,32H,9-10,13-14H2,1-8H3,(H,39,40)/t21?,22?,26?,32-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 636.60 g/mol, XLogP of 7.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 66837267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).