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

C56H62N6O9 — CID 90198119

IUPAC2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(C(=O)Nc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)C3CCCCC3)cc2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C56H62N6O9/c63-48-24-22-46(47-23-25-51(65)59-53(47)48)49(64)34-57-33-37-16-20-43(21-17-37)58-55(67)62(44-11-5-2-6-12-44)30-31-69-54(66)41-18-14-38(15-19-41)36-70-45-13-7-10-42(32-45)52(40-8-3-1-4-9-40)60-56(68)71-50-35-61-28-26-39(50)27-29-61/h1,3-4,7-10,13-25,32,39,44,49-50,52,57,63-64H,2,5-6,11-12,26-31,33-36H2,(H,58,67)(H,59,65)(H,60,68)/t49-,50+,52?/m1/s1
InChIKeyMPGMRQJHPRXTSK-QCRHVWPUSA-N
MW963.15 g/mol
LogP8.57
Rot. Bonds18

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

2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90198119) has the molecular formula C56H62N6O9 and a molecular weight of 963.15 g/mol. Its IUPAC name is 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
PubChem CID90198119
Molecular FormulaC56H62N6O9
Molecular Weight963.15 g/mol
Exact Mass962.46
IUPAC Name2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(C(=O)Nc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)C3CCCCC3)cc2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C56H62N6O9/c63-48-24-22-46(47-23-25-51(65)59-53(47)48)49(64)34-57-33-37-16-20-43(21-17-37)58-55(67)62(44-11-5-2-6-12-44)30-31-69-54(66)41-18-14-38(15-19-41)36-70-45-13-7-10-42(32-45)52(40-8-3-1-4-9-40)60-56(68)71-50-35-61-28-26-39(50)27-29-61/h1,3-4,7-10,13-25,32,39,44,49-50,52,57,63-64H,2,5-6,11-12,26-31,33-36H2,(H,58,67)(H,59,65)(H,60,68)/t49-,50+,52?/m1/s1
InChIKeyMPGMRQJHPRXTSK-QCRHVWPUSA-N
XLogP8.57
TPSA194.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.15
LogP ≤ 58.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10439505
[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10484922
4-[[(2R)-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]benzoate
CID 71093373
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[4-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
CID 71113107
[(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]phenyl]-phenylmethyl]carbamate
CID 71113213
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate
CID 71113309
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate
CID 90213810
N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]benzamide
CID 90645346
[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 118737355
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate
CID 164613832
[(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]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 164615119
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
CID 164616287

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The IUPAC name of 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 90198119) is 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The canonical SMILES for 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(C(=O)Nc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)C3CCCCC3)cc2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The InChIKey is MPGMRQJHPRXTSK-QCRHVWPUSA-N. The full InChI is InChI=1S/C56H62N6O9/c63-48-24-22-46(47-23-25-51(65)59-53(47)48)49(64)34-57-33-37-16-20-43(21-17-37)58-55(67)62(44-11-5-2-6-12-44)30-31-69-54(66)41-18-14-38(15-19-41)36-70-45-13-7-10-42(32-45)52(40-8-3-1-4-9-40)60-56(68)71-50-35-61-28-26-39(50)27-29-61/h1,3-4,7-10,13-25,32,39,44,49-50,52,57,63-64H,2,5-6,11-12,26-31,33-36H2,(H,58,67)(H,59,65)(H,60,68)/t49-,50+,52?/m1/s1.
What are the key properties of 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 963.15 g/mol, XLogP of 8.57, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90198119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).