tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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

C40H46FN5O5 — CID 156892357

IUPACtert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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)cc(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C40H46FN5O5/c1-40(2,3)51-39(47)46-21-26-18-33(46)37(26)43-32-20-34(49-22-27-12-9-15-45(27)4)44-38-31(32)17-25(11-8-14-42)35(36(38)41)30-19-28(50-23-48-5)16-24-10-6-7-13-29(24)30/h6-7,10,13,16-17,19-20,26-27,33,37H,8-9,11-12,15,18,21-23H2,1-5H3,(H,43,44)/t26?,27-,33?,37?/m0/s1
InChIKeyUBOYUFDMGUXTSN-ZBNZCSDTSA-N
MW695.84 g/mol
LogP7.53
Rot. Bonds11

About tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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-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 156892357) has the molecular formula C40H46FN5O5 and a molecular weight of 695.84 g/mol. Its IUPAC name is tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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-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 CID156892357
Molecular FormulaC40H46FN5O5
Molecular Weight695.84 g/mol
Exact Mass695.35
IUPAC Nametert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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)cc(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C40H46FN5O5/c1-40(2,3)51-39(47)46-21-26-18-33(46)37(26)43-32-20-34(49-22-27-12-9-15-45(27)4)44-38-31(32)17-25(11-8-14-42)35(36(38)41)30-19-28(50-23-48-5)16-24-10-6-7-13-29(24)30/h6-7,10,13,16-17,19-20,26-27,33,37H,8-9,11-12,15,18,21-23H2,1-5H3,(H,43,44)/t26?,27-,33?,37?/m0/s1
InChIKeyUBOYUFDMGUXTSN-ZBNZCSDTSA-N
XLogP7.53
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.84
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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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Related Compounds

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 156892120
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoro-3-hydroxynaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
CID 168742806
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(7-fluoronaphthalen-1-yl)-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-9-yl]propanenitrile
CID 168742833
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-3,4-dihydro-2H-benzo[h][1,6]naphthyridin-9-yl]propanenitrile
CID 172470038
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-ethoxy-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(2-oxopiperidin-1-yl)methyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 178302695
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1R)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N-dimethylpropanamide
CID 178316614
tert-butyl 5-[3-chloro-8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 156892123
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-benzyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 156892147
methyl 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]propanoate
CID 156892175
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
tert-butyl 5-[8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 156892268
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 156892277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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-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 156892357) is tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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-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-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)cc(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]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is UBOYUFDMGUXTSN-ZBNZCSDTSA-N. The full InChI is InChI=1S/C40H46FN5O5/c1-40(2,3)51-39(47)46-21-26-18-33(46)37(26)43-32-20-34(49-22-27-12-9-15-45(27)4)44-38-31(32)17-25(11-8-14-42)35(36(38)41)30-19-28(50-23-48-5)16-24-10-6-7-13-29(24)30/h6-7,10,13,16-17,19-20,26-27,33,37H,8-9,11-12,15,18,21-23H2,1-5H3,(H,43,44)/t26?,27-,33?,37?/m0/s1.
What are the key properties of tert-butyl 5-[[6-(2-cyanoethyl)-8-fluoro-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-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 695.84 g/mol, XLogP of 7.53, 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-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 156892357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).