(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C29H35BrFN5O4SSi — CID 174048415

IUPAC(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)OCC[Si](C)(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C29H35BrFN5O4SSi/c1-15(33-28(37)40-9-10-42(3,4)5)20-13-19-26(36(20)25-17-12-21(25)35(14-17)29(38)39)18-11-16(7-6-8-32)22(30)23(31)24(18)34-27(19)41-2/h11,13,15,17,21,25H,6-7,9-10,12,14H2,1-5H3,(H,33,37)(H,38,39)/t15-,17-,21-,25+/m1/s1
InChIKeyONCOGSIYHGJYNS-PSUWOONJSA-N
MW676.68 g/mol
LogP7.32
Rot. Bonds9

About (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 174048415) has the molecular formula C29H35BrFN5O4SSi and a molecular weight of 676.68 g/mol. Its IUPAC name is (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID174048415
Molecular FormulaC29H35BrFN5O4SSi
Molecular Weight676.68 g/mol
Exact Mass675.13
IUPAC Name(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)OCC[Si](C)(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C29H35BrFN5O4SSi/c1-15(33-28(37)40-9-10-42(3,4)5)20-13-19-26(36(20)25-17-12-21(25)35(14-17)29(38)39)18-11-16(7-6-8-32)22(30)23(31)24(18)34-27(19)41-2/h11,13,15,17,21,25H,6-7,9-10,12,14H2,1-5H3,(H,33,37)(H,38,39)/t15-,17-,21-,25+/m1/s1
InChIKeyONCOGSIYHGJYNS-PSUWOONJSA-N
XLogP7.32
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 174048415) is (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CSc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)OCC[Si](C)(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2.
What is the InChIKey of (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is ONCOGSIYHGJYNS-PSUWOONJSA-N. The full InChI is InChI=1S/C29H35BrFN5O4SSi/c1-15(33-28(37)40-9-10-42(3,4)5)20-13-19-26(36(20)25-17-12-21(25)35(14-17)29(38)39)18-11-16(7-6-8-32)22(30)23(31)24(18)34-27(19)41-2/h11,13,15,17,21,25H,6-7,9-10,12,14H2,1-5H3,(H,33,37)(H,38,39)/t15-,17-,21-,25+/m1/s1.
What are the key properties of (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
(1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 676.68 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(1R)-1-(2-trimethylsilylethoxycarbonylamino)ethyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 174048415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).