[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate

C21H29N2O6P — CID 11662057

IUPAC[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate
SMILESCCC(C)(C)C(=O)Cn1nc(C(OP(=O)(O)O)=C2CCCC2)c2ccc(OC)cc21
InChIInChI=1S/C21H29N2O6P/c1-5-21(2,3)18(24)13-23-17-12-15(28-4)10-11-16(17)19(22-23)20(29-30(25,26)27)14-8-6-7-9-14/h10-12H,5-9,13H2,1-4H3,(H2,25,26,27)
InChIKeyKXJKMZIDIBWXKW-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.44
Rot. Bonds8

About [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate

[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate (PubChem CID 11662057) has the molecular formula C21H29N2O6P and a molecular weight of 436.45 g/mol. Its IUPAC name is [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate.

Molecular Properties

Compound Name[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate
PubChem CID11662057
Molecular FormulaC21H29N2O6P
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate
SMILESCCC(C)(C)C(=O)Cn1nc(C(OP(=O)(O)O)=C2CCCC2)c2ccc(OC)cc21
InChIInChI=1S/C21H29N2O6P/c1-5-21(2,3)18(24)13-23-17-12-15(28-4)10-11-16(17)19(22-23)20(29-30(25,26)27)14-8-6-7-9-14/h10-12H,5-9,13H2,1-4H3,(H2,25,26,27)
InChIKeyKXJKMZIDIBWXKW-UHFFFAOYSA-N
XLogP4.44
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.44
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 [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate?
The IUPAC name of [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate (CID 11662057) is [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate.
What is the SMILES notation for [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate?
The canonical SMILES for [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate is CCC(C)(C)C(=O)Cn1nc(C(OP(=O)(O)O)=C2CCCC2)c2ccc(OC)cc21.
What is the InChIKey of [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate?
The InChIKey is KXJKMZIDIBWXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2O6P/c1-5-21(2,3)18(24)13-23-17-12-15(28-4)10-11-16(17)19(22-23)20(29-30(25,26)27)14-8-6-7-9-14/h10-12H,5-9,13H2,1-4H3,(H2,25,26,27).
What are the key properties of [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate?
[cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate has a molecular weight of 436.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopentylidene-[1-(3,3-dimethyl-2-oxopentyl)-6-methoxyindazol-3-yl]methyl] dihydrogen phosphate is sourced from PubChem (CID 11662057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).