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

C51H54N6O9 — CID 90198094

IUPAC2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
SMILESCN(CCOC(=O)c1ccc(COc2cccc([C@@H](NC(=O)OC3CN4CCC3CC4)c3ccccc3)c2)cc1)C(=O)Nc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C51H54N6O9/c1-56(50(62)53-39-16-12-33(13-17-39)29-52-30-44(59)41-18-20-43(58)48-42(41)19-21-46(60)54-48)26-27-64-49(61)37-14-10-34(11-15-37)32-65-40-9-5-8-38(28-40)47(36-6-3-2-4-7-36)55-51(63)66-45-31-57-24-22-35(45)23-25-57/h2-21,28,35,44-45,47,52,58-59H,22-27,29-32H2,1H3,(H,53,62)(H,54,60)(H,55,63)/t44?,45?,47-/m0/s1
InChIKeyVRDRKEGMJYSPMS-KYNCNLGYSA-N
MW895.03 g/mol
LogP6.87
Rot. Bonds17

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

2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90198094) has the molecular formula C51H54N6O9 and a molecular weight of 895.03 g/mol. Its IUPAC name is 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
PubChem CID90198094
Molecular FormulaC51H54N6O9
Molecular Weight895.03 g/mol
Exact Mass894.40
IUPAC Name2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
SMILESCN(CCOC(=O)c1ccc(COc2cccc([C@@H](NC(=O)OC3CN4CCC3CC4)c3ccccc3)c2)cc1)C(=O)Nc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C51H54N6O9/c1-56(50(62)53-39-16-12-33(13-17-39)29-52-30-44(59)41-18-20-43(58)48-42(41)19-21-46(60)54-48)26-27-64-49(61)37-14-10-34(11-15-37)32-65-40-9-5-8-38(28-40)47(36-6-3-2-4-7-36)55-51(63)66-45-31-57-24-22-35(45)23-25-57/h2-21,28,35,44-45,47,52,58-59H,22-27,29-32H2,1H3,(H,53,62)(H,54,60)(H,55,63)/t44?,45?,47-/m0/s1
InChIKeyVRDRKEGMJYSPMS-KYNCNLGYSA-N
XLogP6.87
TPSA194.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500895.03
LogP ≤ 56.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
The IUPAC name of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (CID 90198094) is 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
The canonical SMILES for 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is CN(CCOC(=O)c1ccc(COc2cccc([C@@H](NC(=O)OC3CN4CCC3CC4)c3ccccc3)c2)cc1)C(=O)Nc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.
What is the InChIKey of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
The InChIKey is VRDRKEGMJYSPMS-KYNCNLGYSA-N. The full InChI is InChI=1S/C51H54N6O9/c1-56(50(62)53-39-16-12-33(13-17-39)29-52-30-44(59)41-18-20-43(58)48-42(41)19-21-46(60)54-48)26-27-64-49(61)37-14-10-34(11-15-37)32-65-40-9-5-8-38(28-40)47(36-6-3-2-4-7-36)55-51(63)66-45-31-57-24-22-35(45)23-25-57/h2-21,28,35,44-45,47,52,58-59H,22-27,29-32H2,1H3,(H,53,62)(H,54,60)(H,55,63)/t44?,45?,47-/m0/s1.
What are the key properties of 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?
2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 895.03 g/mol, XLogP of 6.87, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90198094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).