1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate

C42H45N5O8 — CID 123531365

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate
SMILESCOc1cc(NC(=O)COc2cccc(C(NC(=O)OC3CN4CCC3CC4)c3ccccc3)c2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C42H45N5O8/c1-53-36-21-30(11-10-29(36)22-43-23-35(49)32-12-14-34(48)41-33(32)13-15-38(50)45-41)44-39(51)25-54-31-9-5-8-28(20-31)40(27-6-3-2-4-7-27)46-42(52)55-37-24-47-18-16-26(37)17-19-47/h2-15,20-21,26,35,37,40,43,48-49H,16-19,22-25H2,1H3,(H,44,51)(H,45,50)(H,46,52)
InChIKeyJSZXEIVWMJMPOB-UHFFFAOYSA-N
MW747.85 g/mol
LogP4.99
Rot. Bonds14

About 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 123531365) has the molecular formula C42H45N5O8 and a molecular weight of 747.85 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate
PubChem CID123531365
Molecular FormulaC42H45N5O8
Molecular Weight747.85 g/mol
Exact Mass747.33
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate
SMILESCOc1cc(NC(=O)COc2cccc(C(NC(=O)OC3CN4CCC3CC4)c3ccccc3)c2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C42H45N5O8/c1-53-36-21-30(11-10-29(36)22-43-23-35(49)32-12-14-34(48)41-33(32)13-15-38(50)45-41)44-39(51)25-54-31-9-5-8-28(20-31)40(27-6-3-2-4-7-27)46-42(52)55-37-24-47-18-16-26(37)17-19-47/h2-15,20-21,26,35,37,40,43,48-49H,16-19,22-25H2,1H3,(H,44,51)(H,45,50)(H,46,52)
InChIKeyJSZXEIVWMJMPOB-UHFFFAOYSA-N
XLogP4.99
TPSA174.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.85
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate
CID 90201187
[(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204885
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90200615
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
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
[(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
[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
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
[(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-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate
CID 71113111
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
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-4-[[2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methyl]benzoic acid
CID 135203613

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate (CID 123531365) is 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate is COc1cc(NC(=O)COc2cccc(C(NC(=O)OC3CN4CCC3CC4)c3ccccc3)c2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?
The InChIKey is JSZXEIVWMJMPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O8/c1-53-36-21-30(11-10-29(36)22-43-23-35(49)32-12-14-34(48)41-33(32)13-15-38(50)45-41)44-39(51)25-54-31-9-5-8-28(20-31)40(27-6-3-2-4-7-27)46-42(52)55-37-24-47-18-16-26(37)17-19-47/h2-15,20-21,26,35,37,40,43,48-49H,16-19,22-25H2,1H3,(H,44,51)(H,45,50)(H,46,52).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 747.85 g/mol, XLogP of 4.99, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 123531365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).