1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C40H42N4O6 — CID 71256733

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N(C1CN2CCC1CC2)[C@H](c1ccccc1)c1cccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C40H42N4O6/c45-35-15-13-32(33-14-16-37(47)42-38(33)35)36(46)23-41-22-26-9-11-27(12-10-26)25-50-31-8-4-7-30(21-31)39(29-5-2-1-3-6-29)44(40(48)49)34-24-43-19-17-28(34)18-20-43/h1-16,21,28,34,36,39,41,45-46H,17-20,22-25H2,(H,42,47)(H,48,49)/t34?,36-,39+/m0/s1
InChIKeyRHALDCAMADZXPW-DHBZZMNUSA-N
MW674.80 g/mol
LogP5.80
Rot. Bonds12

About 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71256733) has the molecular formula C40H42N4O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
PubChem CID71256733
Molecular FormulaC40H42N4O6
Molecular Weight674.80 g/mol
Exact Mass674.31
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N(C1CN2CCC1CC2)[C@H](c1ccccc1)c1cccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C40H42N4O6/c45-35-15-13-32(33-14-16-37(47)42-38(33)35)36(46)23-41-22-26-9-11-27(12-10-26)25-50-31-8-4-7-30(21-31)39(29-5-2-1-3-6-29)44(40(48)49)34-24-43-19-17-28(34)18-20-43/h1-16,21,28,34,36,39,41,45-46H,17-20,22-25H2,(H,42,47)(H,48,49)/t34?,36-,39+/m0/s1
InChIKeyRHALDCAMADZXPW-DHBZZMNUSA-N
XLogP5.80
TPSA138.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256684
1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71257111
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256781
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[1-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90198078
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200432
1-azabicyclo[2.2.2]octan-3-yl-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-4-methylphenyl]-phenylmethyl]carbamic acid
CID 71256714
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid
CID 71257277
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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate
CID 148569608
2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate
CID 161005599
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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 71256733) is 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N(C1CN2CCC1CC2)[C@H](c1ccccc1)c1cccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The InChIKey is RHALDCAMADZXPW-DHBZZMNUSA-N. The full InChI is InChI=1S/C40H42N4O6/c45-35-15-13-32(33-14-16-37(47)42-38(33)35)36(46)23-41-22-26-9-11-27(12-10-26)25-50-31-8-4-7-30(21-31)39(29-5-2-1-3-6-29)44(40(48)49)34-24-43-19-17-28(34)18-20-43/h1-16,21,28,34,36,39,41,45-46H,17-20,22-25H2,(H,42,47)(H,48,49)/t34?,36-,39+/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?
1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 674.80 g/mol, XLogP of 5.80, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71256733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).