(1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C44H46Cl2FN7O5Si — CID 174048439

IUPAC(1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c3c2cc(C2CCCN2C(=O)OCC[Si](C)(C)C)n3[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)cn1
InChIInChI=1S/C44H46Cl2FN7O5Si/c1-51(2)42(55)31-14-13-25(22-49-31)38-29-21-33(32-12-8-16-52(32)44(58)59-17-18-60(3,4)5)54(40-26-20-34(40)53(23-26)43(56)57)41(29)28-19-24(9-7-15-48)35(37(47)39(28)50-38)27-10-6-11-30(45)36(27)46/h6,10-11,13-14,19,21-22,26,32,34,40H,7-9,12,16-18,20,23H2,1-5H3,(H,56,57)/t26-,32?,34-,40+/m1/s1
InChIKeyNQYJAOZWBXQJNZ-HLDUKFBWSA-N
MW870.89 g/mol
LogP10.06
Rot. Bonds10

About (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 174048439) has the molecular formula C44H46Cl2FN7O5Si and a molecular weight of 870.89 g/mol. Its IUPAC name is (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID174048439
Molecular FormulaC44H46Cl2FN7O5Si
Molecular Weight870.89 g/mol
Exact Mass869.27
IUPAC Name(1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(-c2nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c3c2cc(C2CCCN2C(=O)OCC[Si](C)(C)C)n3[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)cn1
InChIInChI=1S/C44H46Cl2FN7O5Si/c1-51(2)42(55)31-14-13-25(22-49-31)38-29-21-33(32-12-8-16-52(32)44(58)59-17-18-60(3,4)5)54(40-26-20-34(40)53(23-26)43(56)57)41(29)28-19-24(9-7-15-48)35(37(47)39(28)50-38)27-10-6-11-30(45)36(27)46/h6,10-11,13-14,19,21-22,26,32,34,40H,7-9,12,16-18,20,23H2,1-5H3,(H,56,57)/t26-,32?,34-,40+/m1/s1
InChIKeyNQYJAOZWBXQJNZ-HLDUKFBWSA-N
XLogP10.06
TPSA144.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.89
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 174048439) is (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]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-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CN(C)C(=O)c1ccc(-c2nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c3c2cc(C2CCCN2C(=O)OCC[Si](C)(C)C)n3[C@H]2[C@@H]3C[C@H]2N(C(=O)O)C3)cn1.
What is the InChIKey of (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is NQYJAOZWBXQJNZ-HLDUKFBWSA-N. The full InChI is InChI=1S/C44H46Cl2FN7O5Si/c1-51(2)42(55)31-14-13-25(22-49-31)38-29-21-33(32-12-8-16-52(32)44(58)59-17-18-60(3,4)5)54(40-26-20-34(40)53(23-26)43(56)57)41(29)28-19-24(9-7-15-48)35(37(47)39(28)50-38)27-10-6-11-30(45)36(27)46/h6,10-11,13-14,19,21-22,26,32,34,40H,7-9,12,16-18,20,23H2,1-5H3,(H,56,57)/t26-,32?,34-,40+/m1/s1.
What are the key properties of (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
(1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 870.89 g/mol, XLogP of 10.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 174048439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).