tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C40H45FIN5O5 — CID 156892202

IUPACtert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(NC4C5CC4N(C(=O)OC(C)(C)C)C5)c(I)c(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C40H45FIN5O5/c1-40(2,3)52-39(48)47-20-25-18-31(47)35(25)44-37-30-17-24(11-8-14-43)32(29-19-27(51-22-49-5)16-23-10-6-7-13-28(23)29)33(41)36(30)45-38(34(37)42)50-21-26-12-9-15-46(26)4/h6-7,10,13,16-17,19,25-26,31,35H,8-9,11-12,15,18,20-22H2,1-5H3,(H,44,45)/t25?,26-,31?,35?/m0/s1
InChIKeyCAXJAGBCEUDFNI-IWKJWIHPSA-N
MW821.73 g/mol
LogP8.13
Rot. Bonds11

About tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892202) has the molecular formula C40H45FIN5O5 and a molecular weight of 821.73 g/mol. Its IUPAC name is tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892202
Molecular FormulaC40H45FIN5O5
Molecular Weight821.73 g/mol
Exact Mass821.24
IUPAC Nametert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(NC4C5CC4N(C(=O)OC(C)(C)C)C5)c(I)c(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C40H45FIN5O5/c1-40(2,3)52-39(48)47-20-25-18-31(47)35(25)44-37-30-17-24(11-8-14-43)32(29-19-27(51-22-49-5)16-23-10-6-7-13-28(23)29)33(41)36(30)45-38(34(37)42)50-21-26-12-9-15-46(26)4/h6-7,10,13,16-17,19,25-26,31,35H,8-9,11-12,15,18,20-22H2,1-5H3,(H,44,45)/t25?,26-,31?,35?/m0/s1
InChIKeyCAXJAGBCEUDFNI-IWKJWIHPSA-N
XLogP8.13
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.73
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892202) is tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COCOc1cc(-c2c(CCC#N)cc3c(NC4C5CC4N(C(=O)OC(C)(C)C)C5)c(I)c(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1.
What is the InChIKey of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is CAXJAGBCEUDFNI-IWKJWIHPSA-N. The full InChI is InChI=1S/C40H45FIN5O5/c1-40(2,3)52-39(48)47-20-25-18-31(47)35(25)44-37-30-17-24(11-8-14-43)32(29-19-27(51-22-49-5)16-23-10-6-7-13-28(23)29)33(41)36(30)45-38(34(37)42)50-21-26-12-9-15-46(26)4/h6-7,10,13,16-17,19,25-26,31,35H,8-9,11-12,15,18,20-22H2,1-5H3,(H,44,45)/t25?,26-,31?,35?/m0/s1.
What are the key properties of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 821.73 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-3-iodo-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).