[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C47H47N5O8 — CID 90211954

IUPAC[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)cc2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C47H47N5O8/c53-40-17-15-38(39-16-18-43(55)50-45(39)40)41(54)26-48-25-36-14-11-31(24-49-36)29-59-46(56)34-12-9-30(10-13-34)28-58-37-8-4-7-35(23-37)44(33-5-2-1-3-6-33)51-47(57)60-42-27-52-21-19-32(42)20-22-52/h1-18,23-24,32,41-42,44,48,53-54H,19-22,25-29H2,(H,50,55)(H,51,57)/t41-,42-,44-/m0/s1
InChIKeyORGSAZZCONYKLC-HZTJMKOHSA-N
MW809.92 g/mol
LogP6.30
Rot. Bonds15

About [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90211954) has the molecular formula C47H47N5O8 and a molecular weight of 809.92 g/mol. Its IUPAC name is [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
PubChem CID90211954
Molecular FormulaC47H47N5O8
Molecular Weight809.92 g/mol
Exact Mass809.34
IUPAC Name[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)cc2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C47H47N5O8/c53-40-17-15-38(39-16-18-43(55)50-45(39)40)41(54)26-48-25-36-14-11-31(24-49-36)29-59-46(56)34-12-9-30(10-13-34)28-58-37-8-4-7-35(23-37)44(33-5-2-1-3-6-33)51-47(57)60-42-27-52-21-19-32(42)20-22-52/h1-18,23-24,32,41-42,44,48,53-54H,19-22,25-29H2,(H,50,55)(H,51,57)/t41-,42-,44-/m0/s1
InChIKeyORGSAZZCONYKLC-HZTJMKOHSA-N
XLogP6.30
TPSA175.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The IUPAC name of [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 90211954) is [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The canonical SMILES for [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)cc2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The InChIKey is ORGSAZZCONYKLC-HZTJMKOHSA-N. The full InChI is InChI=1S/C47H47N5O8/c53-40-17-15-38(39-16-18-43(55)50-45(39)40)41(54)26-48-25-36-14-11-31(24-49-36)29-59-46(56)34-12-9-30(10-13-34)28-58-37-8-4-7-35(23-37)44(33-5-2-1-3-6-33)51-47(57)60-42-27-52-21-19-32(42)20-22-52/h1-18,23-24,32,41-42,44,48,53-54H,19-22,25-29H2,(H,50,55)(H,51,57)/t41-,42-,44-/m0/s1.
What are the key properties of [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 809.92 g/mol, XLogP of 6.30, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]methyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90211954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).