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

C43H53N7O5 — CID 66837269

IUPACtert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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(C4CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)N4)ccc3n21
InChIInChI=1S/C43H53N7O5/c1-24-49-33-17-13-26(31-22-44-38(46-31)34-9-8-18-48(34)40(51)54-42(2,3)4)19-28(33)20-35(49)30-16-12-27(21-36(30)53-24)32-23-45-39(47-32)37-25-10-14-29(15-11-25)50(37)41(52)55-43(5,6)7/h12-13,16-17,19-21,23-25,29,31,34,37H,8-11,14-15,18,22H2,1-7H3,(H,44,46)(H,45,47)/t24?,25?,29?,31?,34-,37-/m0/s1
InChIKeyBDRRVHSOPIHPOV-QKPPBVHMSA-N
MW747.94 g/mol
LogP8.90
Rot. Bonds4

About tert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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 66837269) has the molecular formula C43H53N7O5 and a molecular weight of 747.94 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID66837269
Molecular FormulaC43H53N7O5
Molecular Weight747.94 g/mol
Exact Mass747.41
IUPAC Nametert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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(C4CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)N4)ccc3n21
InChIInChI=1S/C43H53N7O5/c1-24-49-33-17-13-26(31-22-44-38(46-31)34-9-8-18-48(34)40(51)54-42(2,3)4)19-28(33)20-35(49)30-16-12-27(21-36(30)53-24)32-23-45-39(47-32)37-25-10-14-29(15-11-25)50(37)41(52)55-43(5,6)7/h12-13,16-17,19-21,23-25,29,31,34,37H,8-11,14-15,18,22H2,1-7H3,(H,44,46)(H,45,47)/t24?,25?,29?,31?,34-,37-/m0/s1
InChIKeyBDRRVHSOPIHPOV-QKPPBVHMSA-N
XLogP8.90
TPSA126.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 66837269) is tert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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(C4CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)N4)ccc3n21.
What is the InChIKey of tert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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 BDRRVHSOPIHPOV-QKPPBVHMSA-N. The full InChI is InChI=1S/C43H53N7O5/c1-24-49-33-17-13-26(31-22-44-38(46-31)34-9-8-18-48(34)40(51)54-42(2,3)4)19-28(33)20-35(49)30-16-12-27(21-36(30)53-24)32-23-45-39(47-32)37-25-10-14-29(15-11-25)50(37)41(52)55-43(5,6)7/h12-13,16-17,19-21,23-25,29,31,34,37H,8-11,14-15,18,22H2,1-7H3,(H,44,46)(H,45,47)/t24?,25?,29?,31?,34-,37-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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 747.94 g/mol, XLogP of 8.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-[6-methyl-10-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-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 66837269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).