[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C42H45N5O6 — CID 139450498

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESO=C(CCCc1ccc(-c2ccccc2)c(NC(=O)O[C@H]2CN3CCC2CC3)c1)Nc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C42H45N5O6/c48-36-17-15-33(34-16-18-40(51)46-41(34)36)37(49)25-43-24-28-9-12-31(13-10-28)44-39(50)8-4-5-27-11-14-32(29-6-2-1-3-7-29)35(23-27)45-42(52)53-38-26-47-21-19-30(38)20-22-47/h1-3,6-7,9-18,23,30,37-38,43,48-49H,4-5,8,19-22,24-26H2,(H,44,50)(H,45,52)(H,46,51)/t37?,38-/m0/s1
InChIKeyJKOHGMZFSADBMK-OALPUDEUSA-N
MW715.85 g/mol
LogP6.33
Rot. Bonds13

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 139450498) has the molecular formula C42H45N5O6 and a molecular weight of 715.85 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID139450498
Molecular FormulaC42H45N5O6
Molecular Weight715.85 g/mol
Exact Mass715.34
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESO=C(CCCc1ccc(-c2ccccc2)c(NC(=O)O[C@H]2CN3CCC2CC3)c1)Nc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C42H45N5O6/c48-36-17-15-33(34-16-18-40(51)46-41(34)36)37(49)25-43-24-28-9-12-31(13-10-28)44-39(50)8-4-5-27-11-14-32(29-6-2-1-3-7-29)35(23-27)45-42(52)53-38-26-47-21-19-30(38)20-22-47/h1-3,6-7,9-18,23,30,37-38,43,48-49H,4-5,8,19-22,24-26H2,(H,44,50)(H,45,52)(H,46,51)/t37?,38-/m0/s1
InChIKeyJKOHGMZFSADBMK-OALPUDEUSA-N
XLogP6.33
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.85
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate
CID 140756126
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride
CID 144649207
(4-aminocyclohexyl) N-[5-[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-2-phenylphenyl]carbamate;dihydrochloride
CID 142726980
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate
CID 139450419
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride
CID 144649222
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride
CID 142726981
(4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
CID 142726983
(4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
CID 144649204
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate
CID 140756145
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66762022
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66760680
1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513202

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 139450498) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is O=C(CCCc1ccc(-c2ccccc2)c(NC(=O)O[C@H]2CN3CCC2CC3)c1)Nc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is JKOHGMZFSADBMK-OALPUDEUSA-N. The full InChI is InChI=1S/C42H45N5O6/c48-36-17-15-33(34-16-18-40(51)46-41(34)36)37(49)25-43-24-28-9-12-31(13-10-28)44-39(50)8-4-5-27-11-14-32(29-6-2-1-3-7-29)35(23-27)45-42(52)53-38-26-47-21-19-30(38)20-22-47/h1-3,6-7,9-18,23,30,37-38,43,48-49H,4-5,8,19-22,24-26H2,(H,44,50)(H,45,52)(H,46,51)/t37?,38-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 715.85 g/mol, XLogP of 6.33, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 139450498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).