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

C43H46N4O8 — CID 71256816

IUPAC[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate
SMILESO=C(COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)OCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C43H46N4O8/c48-36-15-13-34(35-14-16-39(50)45-42(35)36)37(49)24-44-20-17-28-9-11-29(12-10-28)26-54-40(51)27-53-33-8-4-7-32(23-33)41(31-5-2-1-3-6-31)46-43(52)55-38-25-47-21-18-30(38)19-22-47/h1-16,23,30,37-38,41,44,48-49H,17-22,24-27H2,(H,45,50)(H,46,52)/t37-,38+,41?/m1/s1
InChIKeyFHMBTDFDLZDOSL-NXKUDUOFSA-N
MW746.86 g/mol
LogP5.13
Rot. Bonds15

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

[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate (PubChem CID 71256816) has the molecular formula C43H46N4O8 and a molecular weight of 746.86 g/mol. Its IUPAC name is [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate.

Molecular Properties

Compound Name[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate
PubChem CID71256816
Molecular FormulaC43H46N4O8
Molecular Weight746.86 g/mol
Exact Mass746.33
IUPAC Name[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate
SMILESO=C(COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)OCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C43H46N4O8/c48-36-15-13-34(35-14-16-39(50)45-42(35)36)37(49)24-44-20-17-28-9-11-29(12-10-28)26-54-40(51)27-53-33-8-4-7-32(23-33)41(31-5-2-1-3-6-31)46-43(52)55-38-25-47-21-18-30(38)19-22-47/h1-16,23,30,37-38,41,44,48-49H,17-22,24-27H2,(H,45,50)(H,46,52)/t37-,38+,41?/m1/s1
InChIKeyFHMBTDFDLZDOSL-NXKUDUOFSA-N
XLogP5.13
TPSA162.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[(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
4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate
CID 71113125
1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90200988
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
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
CID 71256756
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90200379
4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid
CID 71093371
4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-chlorobenzoate
CID 71093202
[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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate
CID 71093347

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate?
The IUPAC name of [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate (CID 71256816) is [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate.
What is the SMILES notation for [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate?
The canonical SMILES for [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate is O=C(COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)OCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.
What is the InChIKey of [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate?
The InChIKey is FHMBTDFDLZDOSL-NXKUDUOFSA-N. The full InChI is InChI=1S/C43H46N4O8/c48-36-15-13-34(35-14-16-39(50)45-42(35)36)37(49)24-44-20-17-28-9-11-29(12-10-28)26-54-40(51)27-53-33-8-4-7-32(23-33)41(31-5-2-1-3-6-31)46-43(52)55-38-25-47-21-18-30(38)19-22-47/h1-16,23,30,37-38,41,44,48-49H,17-22,24-27H2,(H,45,50)(H,46,52)/t37-,38+,41?/m1/s1.
What are the key properties of [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate?
[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate has a molecular weight of 746.86 g/mol, XLogP of 5.13, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl 2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetate is sourced from PubChem (CID 71256816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).