disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride

C94H97Cl2N11Na2O8 — CID 158853664

IUPACdisodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride
SMILESCl.Clc1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.O=C(O)c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.O=C1/C(=C/c2ccccc2)N2CCC1CC2.O=C1CN2CCC1CC2.O=Cc1ccccc1.O=c1cc(-c2ccccc2)c2c([nH]1)C1CCN2CC1.[C-]#[N+]c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C17H15N3.C17H16N2O2.C16H15ClN2.C16H16N2O.C14H15NO.C7H11NO.C7H6O.ClH.2Na.2H2O/c1-18-15-11-14(12-5-3-2-4-6-12)17-16(19-15)13-7-9-20(17)10-8-13;20-17(21)14-10-13(11-4-2-1-3-5-11)16-15(18-14)12-6-8-19(16)9-7-12;17-14-10-13(11-4-2-1-3-5-11)16-15(18-14)12-6-8-19(16)9-7-12;19-14-10-13(11-4-2-1-3-5-11)16-15(17-14)12-6-8-18(16)9-7-12;16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11;9-7-5-8-3-1-6(7)2-4-8;8-6-7-4-2-1-3-5-7;;;;;/h2-6,11,13H,7-10H2;1-5,10,12H,6-9H2,(H,20,21);1-5,10,12H,6-9H2;1-5,10,12H,6-9H2,(H,17,19);1-5,10,12H,6-9H2;6H,1-5H2;1-6H;1H;;;2*1H2/q;;;;;;;;2*+1;;/p-2/b;;;;13-10-;;;;;;;
InChIKeyILYNPWJOLIHRMS-HNYZNYBRSA-L
MW1625.76 g/mol
LogP12.16
Rot. Bonds7

About disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride

disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride (PubChem CID 158853664) has the molecular formula C94H97Cl2N11Na2O8 and a molecular weight of 1625.76 g/mol. Its IUPAC name is disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride.

Molecular Properties

Compound Namedisodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride
PubChem CID158853664
Molecular FormulaC94H97Cl2N11Na2O8
Molecular Weight1625.76 g/mol
Exact Mass1623.67
IUPAC Namedisodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride
SMILESCl.Clc1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.O=C(O)c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.O=C1/C(=C/c2ccccc2)N2CCC1CC2.O=C1CN2CCC1CC2.O=Cc1ccccc1.O=c1cc(-c2ccccc2)c2c([nH]1)C1CCN2CC1.[C-]#[N+]c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C17H15N3.C17H16N2O2.C16H15ClN2.C16H16N2O.C14H15NO.C7H11NO.C7H6O.ClH.2Na.2H2O/c1-18-15-11-14(12-5-3-2-4-6-12)17-16(19-15)13-7-9-20(17)10-8-13;20-17(21)14-10-13(11-4-2-1-3-5-11)16-15(18-14)12-6-8-19(16)9-7-12;17-14-10-13(11-4-2-1-3-5-11)16-15(18-14)12-6-8-19(16)9-7-12;19-14-10-13(11-4-2-1-3-5-11)16-15(17-14)12-6-8-18(16)9-7-12;16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11;9-7-5-8-3-1-6(7)2-4-8;8-6-7-4-2-1-3-5-7;;;;;/h2-6,11,13H,7-10H2;1-5,10,12H,6-9H2,(H,20,21);1-5,10,12H,6-9H2;1-5,10,12H,6-9H2,(H,17,19);1-5,10,12H,6-9H2;6H,1-5H2;1-6H;1H;;;2*1H2/q;;;;;;;;2*+1;;/p-2/b;;;;13-10-;;;;;;;
InChIKeyILYNPWJOLIHRMS-HNYZNYBRSA-L
XLogP12.16
TPSA243.84 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.76
LogP ≤ 512.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride with MolForge

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Related Compounds

6-Chloro-2,3-di(propan-2-yl)pyridine;6-chloro-4-methyl-2,3-di(propan-2-yl)pyridine;2,3-diethyl-5,6-di(propan-2-yl)pyrazine;2,3-dimethyl-5,6-di(propan-2-yl)pyrazine;4,5-dimethyl-2,3-di(propan-2-yl)pyridine;4,6-dimethyl-2,3-di(propan-2-yl)pyridine;bis(2,3-di(propan-2-yl)pyridine);5,6-di(propan-2-yl)pyridine-2-carboxamide;6-isocyano-2,3-di(propan-2-yl)pyridine;6-isocyano-4-methyl-2,3-di(propan-2-yl)pyridine;4-methyl-2,3-di(propan-2-yl)pyridine;5-methyl-2,3-di(propan-2-yl)pyridine;6-methyl-2,3-di(propan-2-yl)pyridine;4-methyl-5,6-di(propan-2-yl)pyridine-2-carboxamide;4-methyl-5,6-di(propan-2-yl)pyridine-2-carboxylic acid;1-[4-methyl-5,6-di(propan-2-yl)-2-pyridinyl]ethanone;[4-methyl-5,6-di(propan-2-yl)-2-pyridinyl]methanol;2-methyl-3-phenyl-5,6-di(propan-2-yl)pyrazine
CID 157788875
6-Chloro-3-methylpyridine-2-carboxylic acid;4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid;methyl 4-amino-3,5-dimethylbenzoate;methyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[6-(4-methoxypiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
CID 159268730
disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;methane;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride
CID 161762841

Frequently Asked Questions

What is the IUPAC name of disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride?
The IUPAC name of disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride (CID 158853664) is disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride.
What is the SMILES notation for disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride?
The canonical SMILES for disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride is Cl.Clc1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.O=C(O)c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.O=C1/C(=C/c2ccccc2)N2CCC1CC2.O=C1CN2CCC1CC2.O=Cc1ccccc1.O=c1cc(-c2ccccc2)c2c([nH]1)C1CCN2CC1.[C-]#[N+]c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride?
The InChIKey is ILYNPWJOLIHRMS-HNYZNYBRSA-L. The full InChI is InChI=1S/C17H15N3.C17H16N2O2.C16H15ClN2.C16H16N2O.C14H15NO.C7H11NO.C7H6O.ClH.2Na.2H2O/c1-18-15-11-14(12-5-3-2-4-6-12)17-16(19-15)13-7-9-20(17)10-8-13;20-17(21)14-10-13(11-4-2-1-3-5-11)16-15(18-14)12-6-8-19(16)9-7-12;17-14-10-13(11-4-2-1-3-5-11)16-15(18-14)12-6-8-19(16)9-7-12;19-14-10-13(11-4-2-1-3-5-11)16-15(17-14)12-6-8-18(16)9-7-12;16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11;9-7-5-8-3-1-6(7)2-4-8;8-6-7-4-2-1-3-5-7;;;;;/h2-6,11,13H,7-10H2;1-5,10,12H,6-9H2,(H,20,21);1-5,10,12H,6-9H2;1-5,10,12H,6-9H2,(H,17,19);1-5,10,12H,6-9H2;6H,1-5H2;1-6H;1H;;;2*1H2/q;;;;;;;;2*+1;;/p-2/b;;;;13-10-;;;;;;;.
What are the key properties of disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride?
disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride has a molecular weight of 1625.76 g/mol, XLogP of 12.16, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-azabicyclo[2.2.2]octan-3-one;benzaldehyde;(2Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;5-chloro-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;5-isocyano-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-5-one;3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;dihydroxide;hydrochloride is sourced from PubChem (CID 158853664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).