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

C42H46FN5O5 — CID 156892268

IUPACtert-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
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4ccn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C42H46FN5O5/c1-42(2,3)53-41(49)48-22-27-20-34(48)38(27)47-17-14-31-39(47)33-19-26(11-8-15-44)35(32-21-29(52-24-50-5)18-25-10-6-7-13-30(25)32)36(43)37(33)45-40(31)51-23-28-12-9-16-46(28)4/h6-7,10,13-14,17-19,21,27-28,34,38H,8-9,11-12,16,20,22-24H2,1-5H3/t27?,28-,34?,38?/m0/s1
InChIKeyCJZAGOUSUCOCGG-YVEOHFPWSA-N
MW719.86 g/mol
LogP8.24
Rot. Bonds10

About 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

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 (PubChem CID 156892268) has the molecular formula C42H46FN5O5 and a molecular weight of 719.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156892268
Molecular FormulaC42H46FN5O5
Molecular Weight719.86 g/mol
Exact Mass719.35
IUPAC Nametert-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
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4ccn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C42H46FN5O5/c1-42(2,3)53-41(49)48-22-27-20-34(48)38(27)47-17-14-31-39(47)33-19-26(11-8-15-44)35(32-21-29(52-24-50-5)18-25-10-6-7-13-30(25)32)36(43)37(33)45-40(31)51-23-28-12-9-16-46(28)4/h6-7,10,13-14,17-19,21,27-28,34,38H,8-9,11-12,16,20,22-24H2,1-5H3/t27?,28-,34?,38?/m0/s1
InChIKeyCJZAGOUSUCOCGG-YVEOHFPWSA-N
XLogP8.24
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.86
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4ccn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is CJZAGOUSUCOCGG-YVEOHFPWSA-N. The full InChI is InChI=1S/C42H46FN5O5/c1-42(2,3)53-41(49)48-22-27-20-34(48)38(27)47-17-14-31-39(47)33-19-26(11-8-15-44)35(32-21-29(52-24-50-5)18-25-10-6-7-13-30(25)32)36(43)37(33)45-40(31)51-23-28-12-9-16-46(28)4/h6-7,10,13-14,17-19,21,27-28,34,38H,8-9,11-12,16,20,22-24H2,1-5H3/t27?,28-,34?,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 719.86 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156892268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).