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

C46H46N4O9 — CID 90200355

IUPAC[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)o3)cc2)c1)OC1CN2CCC1CC2
InChIInChI=1S/C46H46N4O9/c51-39-17-15-37(38-16-18-42(53)48-44(38)39)40(52)25-47-24-35-13-14-36(58-35)28-57-45(54)32-11-9-29(10-12-32)27-56-34-8-4-7-33(23-34)43(31-5-2-1-3-6-31)49-46(55)59-41-26-50-21-19-30(41)20-22-50/h1-18,23,30,40-41,43,47,51-52H,19-22,24-28H2,(H,48,53)(H,49,55)/t40?,41?,43-/m0/s1
InChIKeyIDCSRFWAXXSEAA-IZVTUKFHSA-N
MW798.89 g/mol
LogP6.50
Rot. Bonds15

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

[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90200355) has the molecular formula C46H46N4O9 and a molecular weight of 798.89 g/mol. Its IUPAC name is [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
PubChem CID90200355
Molecular FormulaC46H46N4O9
Molecular Weight798.89 g/mol
Exact Mass798.33
IUPAC Name[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)o3)cc2)c1)OC1CN2CCC1CC2
InChIInChI=1S/C46H46N4O9/c51-39-17-15-37(38-16-18-42(53)48-44(38)39)40(52)25-47-24-35-13-14-36(58-35)28-57-45(54)32-11-9-29(10-12-32)27-56-34-8-4-7-33(23-34)43(31-5-2-1-3-6-31)49-46(55)59-41-26-50-21-19-30(41)20-22-50/h1-18,23,30,40-41,43,47,51-52H,19-22,24-28H2,(H,48,53)(H,49,55)/t40?,41?,43-/m0/s1
InChIKeyIDCSRFWAXXSEAA-IZVTUKFHSA-N
XLogP6.50
TPSA175.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 56.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134357978
2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134346305
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 71257137
2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
CID 90209375
[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
CID 123943863
2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134346296
2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90212481
2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134346281
2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134346324
2-[[3-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 134279898
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90200972
3-[benzoyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]propyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90212367

Frequently Asked Questions

What is the IUPAC name of [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
The IUPAC name of [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (CID 90200355) is [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
The canonical SMILES for [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)o3)cc2)c1)OC1CN2CCC1CC2.
What is the InChIKey of [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
The InChIKey is IDCSRFWAXXSEAA-IZVTUKFHSA-N. The full InChI is InChI=1S/C46H46N4O9/c51-39-17-15-37(38-16-18-42(53)48-44(38)39)40(52)25-47-24-35-13-14-36(58-35)28-57-45(54)32-11-9-29(10-12-32)27-56-34-8-4-7-33(23-34)43(31-5-2-1-3-6-31)49-46(55)59-41-26-50-21-19-30(41)20-22-50/h1-18,23,30,40-41,43,47,51-52H,19-22,24-28H2,(H,48,53)(H,49,55)/t40?,41?,43-/m0/s1.
What are the key properties of [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 798.89 g/mol, XLogP of 6.50, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90200355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).