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

C19H26N2O2 — CID 58951052

IUPAC5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1cc2c(c(OC)c1)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C19H26N2O2/c1-18(2)12-13-10-15(20-3)11-16(23-5)17(13)19(18,22)14-6-8-21(4)9-7-14/h10-11,14,22H,6-9,12H2,1-2,4-5H3
InChIKeyNKMDUYIIIZWBFZ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.36
Rot. Bonds2

About 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58951052) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58951052
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1cc2c(c(OC)c1)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C19H26N2O2/c1-18(2)12-13-10-15(20-3)11-16(23-5)17(13)19(18,22)14-6-8-21(4)9-7-14/h10-11,14,22H,6-9,12H2,1-2,4-5H3
InChIKeyNKMDUYIIIZWBFZ-UHFFFAOYSA-N
XLogP3.36
TPSA37.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.36
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 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58951052) is 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is [C-]#[N+]c1cc2c(c(OC)c1)C(O)(C1CCN(C)CC1)C(C)(C)C2.
What is the InChIKey of 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is NKMDUYIIIZWBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-18(2)12-13-10-15(20-3)11-16(23-5)17(13)19(18,22)14-6-8-21(4)9-7-14/h10-11,14,22H,6-9,12H2,1-2,4-5H3.
What are the key properties of 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 314.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58951052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).