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

C46H52FN5O7 — CID 156892321

IUPACtert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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(C#CCCC(=O)OC)c(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C46H52FN5O7/c1-46(2,3)59-45(54)52-25-30-23-37(52)41(30)49-42-34(17-9-10-18-38(53)56-6)44(57-26-31-15-12-20-51(31)4)50-43-36(42)22-29(14-11-19-48)39(40(43)47)35-24-32(58-27-55-5)21-28-13-7-8-16-33(28)35/h7-8,13,16,21-22,24,30-31,37,41H,10-12,14-15,18,20,23,25-27H2,1-6H3,(H,49,50)/t30?,31-,37?,41?/m0/s1
InChIKeyXUJWRKOSJGGSGV-YEBYFPOUSA-N
MW805.95 g/mol
LogP7.83
Rot. Bonds13

About tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892321) has the molecular formula C46H52FN5O7 and a molecular weight of 805.95 g/mol. Its IUPAC name is tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892321
Molecular FormulaC46H52FN5O7
Molecular Weight805.95 g/mol
Exact Mass805.39
IUPAC Nametert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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(C#CCCC(=O)OC)c(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C46H52FN5O7/c1-46(2,3)59-45(54)52-25-30-23-37(52)41(30)49-42-34(17-9-10-18-38(53)56-6)44(57-26-31-15-12-20-51(31)4)50-43-36(42)22-29(14-11-19-48)39(40(43)47)35-24-32(58-27-55-5)21-28-13-7-8-16-33(28)35/h7-8,13,16,21-22,24,30-31,37,41H,10-12,14-15,18,20,23,25-27H2,1-6H3,(H,49,50)/t30?,31-,37?,41?/m0/s1
InChIKeyXUJWRKOSJGGSGV-YEBYFPOUSA-N
XLogP7.83
TPSA135.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.95
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892321) is tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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(C#CCCC(=O)OC)c(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1.
What is the InChIKey of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is XUJWRKOSJGGSGV-YEBYFPOUSA-N. The full InChI is InChI=1S/C46H52FN5O7/c1-46(2,3)59-45(54)52-25-30-23-37(52)41(30)49-42-34(17-9-10-18-38(53)56-6)44(57-26-31-15-12-20-51(31)4)50-43-36(42)22-29(14-11-19-48)39(40(43)47)35-24-32(58-27-55-5)21-28-13-7-8-16-33(28)35/h7-8,13,16,21-22,24,30-31,37,41H,10-12,14-15,18,20,23,25-27H2,1-6H3,(H,49,50)/t30?,31-,37?,41?/m0/s1.
What are the key properties of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-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-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 805.95 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-(5-methoxy-5-oxopent-1-ynyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).