7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

C20H28N2O2 — CID 58951141

IUPAC7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1ccc2c(c1OCC)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C20H28N2O2/c1-6-24-18-16(21-4)8-7-14-13-19(2,3)20(23,17(14)18)15-9-11-22(5)12-10-15/h7-8,15,23H,6,9-13H2,1-3,5H3
InChIKeySSQUKWYGNFLEAA-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.75
Rot. Bonds3

About 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58951141) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58951141
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1ccc2c(c1OCC)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C20H28N2O2/c1-6-24-18-16(21-4)8-7-14-13-19(2,3)20(23,17(14)18)15-9-11-22(5)12-10-15/h7-8,15,23H,6,9-13H2,1-3,5H3
InChIKeySSQUKWYGNFLEAA-UHFFFAOYSA-N
XLogP3.75
TPSA37.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58951141) is 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is [C-]#[N+]c1ccc2c(c1OCC)C(O)(C1CCN(C)CC1)C(C)(C)C2.
What is the InChIKey of 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is SSQUKWYGNFLEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-6-24-18-16(21-4)8-7-14-13-19(2,3)20(23,17(14)18)15-9-11-22(5)12-10-15/h7-8,15,23H,6,9-13H2,1-3,5H3.
What are the key properties of 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 328.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58951141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).