tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C41H42BrFN4O7 — CID 156892111

IUPACtert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC)c4c(Br)c(CCC(=O)OC)n([C@H]5[C@@H]6C[C@H]5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C41H42BrFN4O7/c1-41(2,3)54-40(49)46-20-24-18-30(46)37(24)47-29(13-14-31(48)51-5)34(42)33-38(47)28-17-23(11-9-15-44)32(35(43)36(28)45-39(33)52-6)27-19-25(53-21-50-4)16-22-10-7-8-12-26(22)27/h7-8,10,12,16-17,19,24,30,37H,9,11,13-14,18,20-21H2,1-6H3/t24-,30-,37+/m1/s1
InChIKeyDXWWDXYEAUWGMY-NWDQEBQWSA-N
MW801.71 g/mol
LogP8.64
Rot. Bonds11

About tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892111) has the molecular formula C41H42BrFN4O7 and a molecular weight of 801.71 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892111
Molecular FormulaC41H42BrFN4O7
Molecular Weight801.71 g/mol
Exact Mass800.22
IUPAC Nametert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC)c4c(Br)c(CCC(=O)OC)n([C@H]5[C@@H]6C[C@H]5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C41H42BrFN4O7/c1-41(2,3)54-40(49)46-20-24-18-30(46)37(24)47-29(13-14-31(48)51-5)34(42)33-38(47)28-17-23(11-9-15-44)32(35(43)36(28)45-39(33)52-6)27-19-25(53-21-50-4)16-22-10-7-8-12-26(22)27/h7-8,10,12,16-17,19,24,30,37H,9,11,13-14,18,20-21H2,1-6H3/t24-,30-,37+/m1/s1
InChIKeyDXWWDXYEAUWGMY-NWDQEBQWSA-N
XLogP8.64
TPSA125.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.71
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-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 (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892111) is tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COCOc1cc(-c2c(CCC#N)cc3c(nc(OC)c4c(Br)c(CCC(=O)OC)n([C@H]5[C@@H]6C[C@H]5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is DXWWDXYEAUWGMY-NWDQEBQWSA-N. The full InChI is InChI=1S/C41H42BrFN4O7/c1-41(2,3)54-40(49)46-20-24-18-30(46)37(24)47-29(13-14-31(48)51-5)34(42)33-38(47)28-17-23(11-9-15-44)32(35(43)36(28)45-39(33)52-6)27-19-25(53-21-50-4)16-22-10-7-8-12-26(22)27/h7-8,10,12,16-17,19,24,30,37H,9,11,13-14,18,20-21H2,1-6H3/t24-,30-,37+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 801.71 g/mol, XLogP of 8.64, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-[3-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).