2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C23H33N5O3 — CID 110045225

IUPAC2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CC2CCC1C2
InChIInChI=1S/C23H33N5O3/c1-27(2)18(29)12-25-23(26-17-10-13-3-4-14(17)9-13)24-7-8-28-21(30)19-15-5-6-16(11-15)20(19)22(28)31/h5-6,13-17,19-20H,3-4,7-12H2,1-2H3,(H2,24,25,26)
InChIKeySVIBIOQENHOTEX-UHFFFAOYSA-N
MW427.55 g/mol
LogP0.61
Rot. Bonds6

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045225) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045225
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CC2CCC1C2
InChIInChI=1S/C23H33N5O3/c1-27(2)18(29)12-25-23(26-17-10-13-3-4-14(17)9-13)24-7-8-28-21(30)19-15-5-6-16(11-15)20(19)22(28)31/h5-6,13-17,19-20H,3-4,7-12H2,1-2H3,(H2,24,25,26)
InChIKeySVIBIOQENHOTEX-UHFFFAOYSA-N
XLogP0.61
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110045255
2-[[butylamino-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045218
2-[[(butan-2-ylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045256
2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045217
2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494418
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842417
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98423828
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842495
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035029
2-[[(2-bicyclo[2.2.1]heptanylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040994
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037214
(1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98221457

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110045225) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCN1C(=O)C2C3C=CC(C3)C2C1=O)NC1CC2CCC1C2.
What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is SVIBIOQENHOTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-27(2)18(29)12-25-23(26-17-10-13-3-4-14(17)9-13)24-7-8-28-21(30)19-15-5-6-16(11-15)20(19)22(28)31/h5-6,13-17,19-20H,3-4,7-12H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 427.55 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).