benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride

C49H59Cl3N10O6 — CID 158263428

IUPACbenzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride
SMILESC1CC2CNC1CN2.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.Cl.Cl.Nc1ccccc1NC(=O)c1ccc(N2CC3CCC2CN3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C26H27N5O3.C17H18ClN3O3.C6H12N2.2ClH/c27-22-8-4-5-9-23(22)29-25(32)19-10-13-24(28-14-19)30-15-21-12-11-20(30)16-31(21)26(33)34-17-18-6-2-1-3-7-18;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11;1-2-6-4-7-5(1)3-8-6;;/h1-10,13-14,20-21H,11-12,15-17,27H2,(H,29,32);4-10H,1-3H3,(H,20,22)(H,21,23);5-8H,1-4H2;2*1H
InChIKeyHDTUXYGCHGFPGI-UHFFFAOYSA-N
MW990.43 g/mol
LogP8.79
Rot. Bonds8

About benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride

benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride (PubChem CID 158263428) has the molecular formula C49H59Cl3N10O6 and a molecular weight of 990.43 g/mol. Its IUPAC name is benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride.

Molecular Properties

Compound Namebenzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride
PubChem CID158263428
Molecular FormulaC49H59Cl3N10O6
Molecular Weight990.43 g/mol
Exact Mass988.37
IUPAC Namebenzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride
SMILESC1CC2CNC1CN2.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.Cl.Cl.Nc1ccccc1NC(=O)c1ccc(N2CC3CCC2CN3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C26H27N5O3.C17H18ClN3O3.C6H12N2.2ClH/c27-22-8-4-5-9-23(22)29-25(32)19-10-13-24(28-14-19)30-15-21-12-11-20(30)16-31(21)26(33)34-17-18-6-2-1-3-7-18;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11;1-2-6-4-7-5(1)3-8-6;;/h1-10,13-14,20-21H,11-12,15-17,27H2,(H,29,32);4-10H,1-3H3,(H,20,22)(H,21,23);5-8H,1-4H2;2*1H
InChIKeyHDTUXYGCHGFPGI-UHFFFAOYSA-N
XLogP8.79
TPSA205.17 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500990.43
LogP ≤ 58.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
The IUPAC name of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride (CID 158263428) is benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride.
What is the SMILES notation for benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
The canonical SMILES for benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride is C1CC2CNC1CN2.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)nc1.Cl.Cl.Nc1ccccc1NC(=O)c1ccc(N2CC3CCC2CN3C(=O)OCc2ccccc2)nc1.
What is the InChIKey of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
The InChIKey is HDTUXYGCHGFPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C17H18ClN3O3.C6H12N2.2ClH/c27-22-8-4-5-9-23(22)29-25(32)19-10-13-24(28-14-19)30-15-21-12-11-20(30)16-31(21)26(33)34-17-18-6-2-1-3-7-18;1-17(2,3)24-16(23)21-13-7-5-4-6-12(13)20-15(22)11-8-9-14(18)19-10-11;1-2-6-4-7-5(1)3-8-6;;/h1-10,13-14,20-21H,11-12,15-17,27H2,(H,29,32);4-10H,1-3H3,(H,20,22)(H,21,23);5-8H,1-4H2;2*1H.
What are the key properties of benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride?
benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride has a molecular weight of 990.43 g/mol, XLogP of 8.79, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride is sourced from PubChem (CID 158263428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).