[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid

C84H93N11O11 — CID 118513098

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid
SMILESCNC1CCC(N(C(=O)O)c2cc(CCCn3nnc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)ccc2-c2ccccc2)CC1.O=C(O)N(c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C43H48N4O6.C41H45N7O5/c48-39-17-15-35(36-16-18-41(50)45-42(36)39)40(49)27-44-22-19-29-9-12-33(13-10-29)53-25-5-4-6-30-11-14-34(31-7-2-1-3-8-31)37(26-30)47(43(51)52)38-28-46-23-20-32(38)21-24-46;1-42-29-11-13-30(14-12-29)48(41(52)53)36-23-26(9-15-31(36)28-7-3-2-4-8-28)6-5-21-47-35-18-10-27(22-34(35)45-46-47)24-43-25-38(50)32-16-19-37(49)40-33(32)17-20-39(51)44-40/h1-3,7-18,26,32,38,40,44,48-49H,4-6,19-25,27-28H2,(H,45,50)(H,51,52);2-4,7-10,15-20,22-23,29-30,38,42-43,49-50H,5-6,11-14,21,24-25H2,1H3,(H,44,51)(H,52,53)/t38-,40-;29?,30?,38-/m00/s1
InChIKeyQALZPYGQXNEFOM-SJEOFEMMSA-N
MW1432.73 g/mol
LogP12.86
Rot. Bonds28

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid (PubChem CID 118513098) has the molecular formula C84H93N11O11 and a molecular weight of 1432.73 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid
PubChem CID118513098
Molecular FormulaC84H93N11O11
Molecular Weight1432.73 g/mol
Exact Mass1431.71
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid
SMILESCNC1CCC(N(C(=O)O)c2cc(CCCn3nnc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)ccc2-c2ccccc2)CC1.O=C(O)N(c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C43H48N4O6.C41H45N7O5/c48-39-17-15-35(36-16-18-41(50)45-42(36)39)40(49)27-44-22-19-29-9-12-33(13-10-29)53-25-5-4-6-30-11-14-34(31-7-2-1-3-8-31)37(26-30)47(43(51)52)38-28-46-23-20-32(38)21-24-46;1-42-29-11-13-30(14-12-29)48(41(52)53)36-23-26(9-15-31(36)28-7-3-2-4-8-28)6-5-21-47-35-18-10-27(22-34(35)45-46-47)24-43-25-38(50)32-16-19-37(49)40-33(32)17-20-39(51)44-40/h1-3,7-18,26,32,38,40,44,48-49H,4-6,19-25,27-28H2,(H,45,50)(H,51,52);2-4,7-10,15-20,22-23,29-30,38,42-43,49-50H,5-6,11-14,21,24-25H2,1H3,(H,44,51)(H,52,53)/t38-,40-;29?,30?,38-/m00/s1
InChIKeyQALZPYGQXNEFOM-SJEOFEMMSA-N
XLogP12.86
TPSA306.99 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001432.73
LogP ≤ 512.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid with MolForge

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Related Compounds

[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride
CID 118512922
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118512943
1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
CID 118513067
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
CID 118513046
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513248
[(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
[4-(methylamino)cyclohexyl] 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
CID 90239851
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 139450521
(4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513215
[(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-[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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid (CID 118513098) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid is CNC1CCC(N(C(=O)O)c2cc(CCCn3nnc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)ccc2-c2ccccc2)CC1.O=C(O)N(c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid?
The InChIKey is QALZPYGQXNEFOM-SJEOFEMMSA-N. The full InChI is InChI=1S/C43H48N4O6.C41H45N7O5/c48-39-17-15-35(36-16-18-41(50)45-42(36)39)40(49)27-44-22-19-29-9-12-33(13-10-29)53-25-5-4-6-30-11-14-34(31-7-2-1-3-8-31)37(26-30)47(43(51)52)38-28-46-23-20-32(38)21-24-46;1-42-29-11-13-30(14-12-29)48(41(52)53)36-23-26(9-15-31(36)28-7-3-2-4-8-28)6-5-21-47-35-18-10-27(22-34(35)45-46-47)24-43-25-38(50)32-16-19-37(49)40-33(32)17-20-39(51)44-40/h1-3,7-18,26,32,38,40,44,48-49H,4-6,19-25,27-28H2,(H,45,50)(H,51,52);2-4,7-10,15-20,22-23,29-30,38,42-43,49-50H,5-6,11-14,21,24-25H2,1H3,(H,44,51)(H,52,53)/t38-,40-;29?,30?,38-/m00/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid has a molecular weight of 1432.73 g/mol, XLogP of 12.86, 28 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid is sourced from PubChem (CID 118513098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).