dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate

C19H21K2N3O7 — CID 175983272

IUPACdipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate
SMILESN#Cc1ccc([N+](=O)[O-])c(NC[C@@H]2CC3(CCC24CC4)OCCO3)c1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C18H21N3O4.CH2O3.2K/c19-11-13-1-2-16(21(22)23)15(9-13)20-12-14-10-18(24-7-8-25-18)6-5-17(14)3-4-17;2-1(3)4;;/h1-2,9,14,20H,3-8,10,12H2;(H2,2,3,4);;/q;;2*+1/p-2/t14-;;;/m0.../s1
InChIKeyHDHYGNVUIQRJCJ-ZSOSHZMMSA-L
MW481.59 g/mol
LogP-5.24
Rot. Bonds4

About dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate

dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate (PubChem CID 175983272) has the molecular formula C19H21K2N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate.

Molecular Properties

Compound Namedipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate
PubChem CID175983272
Molecular FormulaC19H21K2N3O7
Molecular Weight481.59 g/mol
Exact Mass481.07
IUPAC Namedipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate
SMILESN#Cc1ccc([N+](=O)[O-])c(NC[C@@H]2CC3(CCC24CC4)OCCO3)c1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C18H21N3O4.CH2O3.2K/c19-11-13-1-2-16(21(22)23)15(9-13)20-12-14-10-18(24-7-8-25-18)6-5-17(14)3-4-17;2-1(3)4;;/h1-2,9,14,20H,3-8,10,12H2;(H2,2,3,4);;/q;;2*+1/p-2/t14-;;;/m0.../s1
InChIKeyHDHYGNVUIQRJCJ-ZSOSHZMMSA-L
XLogP-5.24
TPSA160.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 5-5.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[(8,8-difluoro-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]benzonitrile
CID 170720901
3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile
CID 170942550
3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile
CID 170720985
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
4-nitro-3-(propylamino)benzonitrile
CID 115763494
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate?
The IUPAC name of dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate (CID 175983272) is dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate.
What is the SMILES notation for dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate?
The canonical SMILES for dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate is N#Cc1ccc([N+](=O)[O-])c(NC[C@@H]2CC3(CCC24CC4)OCCO3)c1.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate?
The InChIKey is HDHYGNVUIQRJCJ-ZSOSHZMMSA-L. The full InChI is InChI=1S/C18H21N3O4.CH2O3.2K/c19-11-13-1-2-16(21(22)23)15(9-13)20-12-14-10-18(24-7-8-25-18)6-5-17(14)3-4-17;2-1(3)4;;/h1-2,9,14,20H,3-8,10,12H2;(H2,2,3,4);;/q;;2*+1/p-2/t14-;;;/m0.../s1.
What are the key properties of dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate?
dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate has a molecular weight of 481.59 g/mol, XLogP of -5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate is sourced from PubChem (CID 175983272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).