dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate

C20H24ClK2N3O6 — CID 159745409

IUPACdipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate
SMILESCOC(=O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(C)(C)C)C1=O.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C19H24ClN3O3.CH2O3.2K/c1-19(2,3)10-23-9-14-11(5-12(18(23)25)7-16(24)26-4)6-15(20)17-13(14)8-21-22-17;2-1(3)4;;/h6,8,12H,5,7,9-10H2,1-4H3,(H,21,22);(H2,2,3,4);;/q;;2*+1/p-2/t12-;;;/m0.../s1
InChIKeyBTPDKAIPQKOLTE-JNQXMBDASA-L
MW516.08 g/mol
LogP-5.11
Rot. Bonds3

About dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate

dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate (PubChem CID 159745409) has the molecular formula C20H24ClK2N3O6 and a molecular weight of 516.08 g/mol. Its IUPAC name is dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate.

Molecular Properties

Compound Namedipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate
PubChem CID159745409
Molecular FormulaC20H24ClK2N3O6
Molecular Weight516.08 g/mol
Exact Mass515.06
IUPAC Namedipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate
SMILESCOC(=O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(C)(C)C)C1=O.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C19H24ClN3O3.CH2O3.2K/c1-19(2,3)10-23-9-14-11(5-12(18(23)25)7-16(24)26-4)6-15(20)17-13(14)8-21-22-17;2-1(3)4;;/h6,8,12H,5,7,9-10H2,1-4H3,(H,21,22);(H2,2,3,4);;/q;;2*+1/p-2/t12-;;;/m0.../s1
InChIKeyBTPDKAIPQKOLTE-JNQXMBDASA-L
XLogP-5.11
TPSA138.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.08
LogP ≤ 5-5.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate?
The IUPAC name of dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate (CID 159745409) is dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate.
What is the SMILES notation for dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate?
The canonical SMILES for dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate is COC(=O)C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(C)(C)C)C1=O.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate?
The InChIKey is BTPDKAIPQKOLTE-JNQXMBDASA-L. The full InChI is InChI=1S/C19H24ClN3O3.CH2O3.2K/c1-19(2,3)10-23-9-14-11(5-12(18(23)25)7-16(24)26-4)6-15(20)17-13(14)8-21-22-17;2-1(3)4;;/h6,8,12H,5,7,9-10H2,1-4H3,(H,21,22);(H2,2,3,4);;/q;;2*+1/p-2/t12-;;;/m0.../s1.
What are the key properties of dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate?
dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate has a molecular weight of 516.08 g/mol, XLogP of -5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate is sourced from PubChem (CID 159745409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).