8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid

C43H46FN5O7 — CID 156892179

IUPAC8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(C(=O)O)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C43H46FN5O7/c1-43(2,3)56-42(52)48-20-26-18-33(48)38(26)49-21-32(41(50)51)35-39(49)31-17-25(11-8-14-45)34(30-19-28(55-23-53-5)16-24-10-6-7-13-29(24)30)36(44)37(31)46-40(35)54-22-27-12-9-15-47(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,(H,50,51)/t26?,27-,33?,38?/m0/s1
InChIKeyGXXRRKXYPNTQSC-DKEUPWAJSA-N
MW763.87 g/mol
LogP7.94
Rot. Bonds11

About 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid

8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid (PubChem CID 156892179) has the molecular formula C43H46FN5O7 and a molecular weight of 763.87 g/mol. Its IUPAC name is 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid
PubChem CID156892179
Molecular FormulaC43H46FN5O7
Molecular Weight763.87 g/mol
Exact Mass763.34
IUPAC Name8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid
SMILESCOCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(C(=O)O)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1
InChIInChI=1S/C43H46FN5O7/c1-43(2,3)56-42(52)48-20-26-18-33(48)38(26)49-21-32(41(50)51)35-39(49)31-17-25(11-8-14-45)34(30-19-28(55-23-53-5)16-24-10-6-7-13-29(24)30)36(44)37(31)46-40(35)54-22-27-12-9-15-47(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,(H,50,51)/t26?,27-,33?,38?/m0/s1
InChIKeyGXXRRKXYPNTQSC-DKEUPWAJSA-N
XLogP7.94
TPSA139.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.87
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-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 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid?
The IUPAC name of 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid (CID 156892179) is 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid?
The canonical SMILES for 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid is COCOc1cc(-c2c(CCC#N)cc3c(nc(OC[C@@H]4CCCN4C)c4c(C(=O)O)cn(C5C6CC5N(C(=O)OC(C)(C)C)C6)c43)c2F)c2ccccc2c1.
What is the InChIKey of 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid?
The InChIKey is GXXRRKXYPNTQSC-DKEUPWAJSA-N. The full InChI is InChI=1S/C43H46FN5O7/c1-43(2,3)56-42(52)48-20-26-18-33(48)38(26)49-21-32(41(50)51)35-39(49)31-17-25(11-8-14-45)34(30-19-28(55-23-53-5)16-24-10-6-7-13-29(24)30)36(44)37(31)46-40(35)54-22-27-12-9-15-47(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,(H,50,51)/t26?,27-,33?,38?/m0/s1.
What are the key properties of 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid?
8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid has a molecular weight of 763.87 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyanoethyl)-6-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexan-5-yl]-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxylic acid is sourced from PubChem (CID 156892179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).