[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate

C22H34N3O6P — CID 11525606

IUPAC[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
SMILESCCN(CCC(C)(C)C)C(=O)Cn1nc(C(OP(=O)(O)O)=C(C)C)c2ccc(OC)cc21
InChIInChI=1S/C22H34N3O6P/c1-8-24(12-11-22(4,5)6)19(26)14-25-18-13-16(30-7)9-10-17(18)20(23-25)21(15(2)3)31-32(27,28)29/h9-10,13H,8,11-12,14H2,1-7H3,(H2,27,28,29)
InChIKeyDHEZSLXDOQJLEK-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.19
Rot. Bonds9

About [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate

[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate (PubChem CID 11525606) has the molecular formula C22H34N3O6P and a molecular weight of 467.50 g/mol. Its IUPAC name is [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
PubChem CID11525606
Molecular FormulaC22H34N3O6P
Molecular Weight467.50 g/mol
Exact Mass467.22
IUPAC Name[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
SMILESCCN(CCC(C)(C)C)C(=O)Cn1nc(C(OP(=O)(O)O)=C(C)C)c2ccc(OC)cc21
InChIInChI=1S/C22H34N3O6P/c1-8-24(12-11-22(4,5)6)19(26)14-25-18-13-16(30-7)9-10-17(18)20(23-25)21(15(2)3)31-32(27,28)29/h9-10,13H,8,11-12,14H2,1-7H3,(H2,27,28,29)
InChIKeyDHEZSLXDOQJLEK-UHFFFAOYSA-N
XLogP4.19
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
The IUPAC name of [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate (CID 11525606) is [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate.
What is the SMILES notation for [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
The canonical SMILES for [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate is CCN(CCC(C)(C)C)C(=O)Cn1nc(C(OP(=O)(O)O)=C(C)C)c2ccc(OC)cc21.
What is the InChIKey of [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
The InChIKey is DHEZSLXDOQJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N3O6P/c1-8-24(12-11-22(4,5)6)19(26)14-25-18-13-16(30-7)9-10-17(18)20(23-25)21(15(2)3)31-32(27,28)29/h9-10,13H,8,11-12,14H2,1-7H3,(H2,27,28,29).
What are the key properties of [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate?
[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate has a molecular weight of 467.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate is sourced from PubChem (CID 11525606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).