[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate

C40H50FN5O6 — CID 71257019

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate
SMILESO=C(NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C40H50FN5O6/c41-30-10-8-9-28(21-30)38(45-40(50)52-36-26-46-18-15-27(36)16-19-46)29-22-31(24-43-23-29)51-20-7-5-3-1-2-4-6-17-42-25-35(48)32-11-13-34(47)39-33(32)12-14-37(49)44-39/h8-14,21-24,27,35-36,38,42,47-48H,1-7,15-20,25-26H2,(H,44,49)(H,45,50)/t35-,36+,38?/m1/s1
InChIKeyCJAIBKQXJQJGMT-BIQRBTPFSA-N
MW715.87 g/mol
LogP6.11
Rot. Bonds18

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate (PubChem CID 71257019) has the molecular formula C40H50FN5O6 and a molecular weight of 715.87 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate
PubChem CID71257019
Molecular FormulaC40H50FN5O6
Molecular Weight715.87 g/mol
Exact Mass715.37
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate
SMILESO=C(NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C40H50FN5O6/c41-30-10-8-9-28(21-30)38(45-40(50)52-36-26-46-18-15-27(36)16-19-46)29-22-31(24-43-23-29)51-20-7-5-3-1-2-4-6-17-42-25-35(48)32-11-13-34(47)39-33(32)12-14-37(49)44-39/h8-14,21-24,27,35-36,38,42,47-48H,1-7,15-20,25-26H2,(H,44,49)(H,45,50)/t35-,36+,38?/m1/s1
InChIKeyCJAIBKQXJQJGMT-BIQRBTPFSA-N
XLogP6.11
TPSA149.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.87
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate (CID 71257019) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate is O=C(NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate?
The InChIKey is CJAIBKQXJQJGMT-BIQRBTPFSA-N. The full InChI is InChI=1S/C40H50FN5O6/c41-30-10-8-9-28(21-30)38(45-40(50)52-36-26-46-18-15-27(36)16-19-46)29-22-31(24-43-23-29)51-20-7-5-3-1-2-4-6-17-42-25-35(48)32-11-13-34(47)39-33(32)12-14-37(49)44-39/h8-14,21-24,27,35-36,38,42,47-48H,1-7,15-20,25-26H2,(H,44,49)(H,45,50)/t35-,36+,38?/m1/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate has a molecular weight of 715.87 g/mol, XLogP of 6.11, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[5-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 71257019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).