benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C56H58Cl4N8O10 — CID 158425494

IUPACbenzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1NC2CCC1CC2
InChIInChI=1S/C32H32Cl2N4O6.C24H26Cl2N4O4/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32)/t21?,23?,26-,28?;14?,15?,19-,21?/m00/s1
InChIKeyHAZPIXFTUGSUGJ-HVWIGDFESA-N
MW1144.94 g/mol
LogP8.79
Rot. Bonds16

About benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 158425494) has the molecular formula C56H58Cl4N8O10 and a molecular weight of 1144.94 g/mol. Its IUPAC name is benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID158425494
Molecular FormulaC56H58Cl4N8O10
Molecular Weight1144.94 g/mol
Exact Mass1142.30
IUPAC Namebenzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1NC2CCC1CC2
InChIInChI=1S/C32H32Cl2N4O6.C24H26Cl2N4O4/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32)/t21?,23?,26-,28?;14?,15?,19-,21?/m00/s1
InChIKeyHAZPIXFTUGSUGJ-HVWIGDFESA-N
XLogP8.79
TPSA236.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.94
LogP ≤ 58.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate with MolForge

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Related Compounds

Azabicyclo[2.2.2]octane derivative, 28
CID 11714271
Azabicyclo[2.2.2]octane derivative, 50
CID 23644709
Azabicyclo[2.2.2]octane derivative, 18
CID 23647449
Azabicyclo[2.2.2]octane derivative, 20
CID 23647451
Azabicyclo[2.2.2]octane derivative, 26
CID 23647457
Azabicyclo[2.2.2]octane derivative, 31
CID 23647461
Azabicyclo[2.2.2]octane derivative, 32
CID 23647462
Azabicyclo[2.2.2]octane derivative, 36
CID 23647466
Azabicyclo[2.2.2]octane derivative, 37
CID 23647467
Azabicyclo[2.2.2]octane derivative, 40
CID 23647470
Azabicyclo[2.2.2]octane derivative, 41
CID 23647471
Azabicyclo[2.2.2]octane derivative, 48
CID 23647478

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The IUPAC name of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 158425494) is benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1NC2CCC1CC2.
What is the InChIKey of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is HAZPIXFTUGSUGJ-HVWIGDFESA-N. The full InChI is InChI=1S/C32H32Cl2N4O6.C24H26Cl2N4O4/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32)/t21?,23?,26-,28?;14?,15?,19-,21?/m00/s1.
What are the key properties of benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 1144.94 g/mol, XLogP of 8.79, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 158425494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).