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

C42H45ClFN5O5 — CID 156892123

IUPACtert-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
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(Cl)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C42H45ClFN5O5/c1-42(2,3)54-41(50)48-20-26-18-33(48)38(26)49-21-32(43)35-39(49)31-17-25(11-8-14-45)34(30-19-28(53-23-51-5)16-24-10-6-7-13-29(24)30)36(44)37(31)46-40(35)52-22-27-12-9-15-47(27)4/h6-7,10,13,16-17,19,21,26-27,33,38H,8-9,11-12,15,18,20,22-23H2,1-5H3/t26?,27-,33?,38?/m0/s1
InChIKeyBEBDINZIGQGPBX-DKEUPWAJSA-N
MW754.30 g/mol
LogP8.89
Rot. Bonds10

About 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

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 (PubChem CID 156892123) has the molecular formula C42H45ClFN5O5 and a molecular weight of 754.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156892123
Molecular FormulaC42H45ClFN5O5
Molecular Weight754.30 g/mol
Exact Mass753.31
IUPAC Nametert-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
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(Cl)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C42H45ClFN5O5/c1-42(2,3)54-41(50)48-20-26-18-33(48)38(26)49-21-32(43)35-39(49)31-17-25(11-8-14-45)34(30-19-28(53-23-51-5)16-24-10-6-7-13-29(24)30)36(44)37(31)46-40(35)52-22-27-12-9-15-47(27)4/h6-7,10,13,16-17,19,21,26-27,33,38H,8-9,11-12,15,18,20,22-23H2,1-5H3/t26?,27-,33?,38?/m0/s1
InChIKeyBEBDINZIGQGPBX-DKEUPWAJSA-N
XLogP8.89
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.30
LogP ≤ 58.89
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(Cl)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is BEBDINZIGQGPBX-DKEUPWAJSA-N. The full InChI is InChI=1S/C42H45ClFN5O5/c1-42(2,3)54-41(50)48-20-26-18-33(48)38(26)49-21-32(43)35-39(49)31-17-25(11-8-14-45)34(30-19-28(53-23-51-5)16-24-10-6-7-13-29(24)30)36(44)37(31)46-40(35)52-22-27-12-9-15-47(27)4/h6-7,10,13,16-17,19,21,26-27,33,38H,8-9,11-12,15,18,20,22-23H2,1-5H3/t26?,27-,33?,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 754.30 g/mol, XLogP of 8.89, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156892123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).