[4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

C47H57FN4O6 — CID 174355424

About [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

[4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 174355424) has the molecular formula C47H57FN4O6 and a molecular weight of 792.99 g/mol. Its IUPAC name is [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 174355424
• Molecular Formula: C47H57FN4O6
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.43
• IUPAC Name: [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(OC(=O)C(C)(C)C)cc4ccccc34)c(CCC#N)cc2c(N(C(=O)OC(C)(C)C)C2C3CCC2C3)c1CCCO
• InChI: InChI=1S/C47H57FN4O6/c1-46(2,3)44(54)57-33-24-28-13-8-9-16-34(28)36(26-33)38-29(14-10-20-49)25-37-40(39(38)48)50-43(56-27-32-15-11-21-51(32)7)35(17-12-22-53)42(37)52(45(55)58-47(4,5)6)41-30-18-19-31(41)23-30/h8-9,13,16,24-26,30-32,41,53H,10-12,14-15,17-19,21-23,27H2,1-7H3/t30?,31?,32-,41?/m0/s1
• InChIKey: LEGBLSMTWPWZAT-YORLROGFSA-N
• XLogP: 9.54
• TPSA: 125.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 174355424) is [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(OC(=O)C(C)(C)C)cc4ccccc34)c(CCC#N)cc2c(N(C(=O)OC(C)(C)C)C2C3CCC2C3)c1CCCO.

What is the InChIKey of [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is LEGBLSMTWPWZAT-YORLROGFSA-N. The full InChI is InChI=1S/C47H57FN4O6/c1-46(2,3)44(54)57-33-24-28-13-8-9-16-34(28)36(26-33)38-29(14-10-20-49)25-37-40(39(38)48)50-43(56-27-32-15-11-21-51(32)7)35(17-12-22-53)42(37)52(45(55)58-47(4,5)6)41-30-18-19-31(41)23-30/h8-9,13,16,24-26,30-32,41,53H,10-12,14-15,17-19,21-23,27H2,1-7H3/t30?,31?,32-,41?/m0/s1.

What are the key properties of [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

[4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 792.99 g/mol, XLogP of 9.54, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-bicyclo[2.1.1]hexanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-cyanoethyl)-8-fluoro-3-(3-hydroxypropyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174355424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).