6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride

C17H29Cl2N3O3 — CID 70513822

IUPAC6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride
SMILESCC1(C)Oc2cc3c(cc2C(N2CCCCC2)C1O)NCN3.Cl.Cl.O
InChIInChI=1S/C17H25N3O2.2ClH.H2O/c1-17(2)16(21)15(20-6-4-3-5-7-20)11-8-12-13(19-10-18-12)9-14(11)22-17;;;/h8-9,15-16,18-19,21H,3-7,10H2,1-2H3;2*1H;1H2
InChIKeyLYKNYJXKLANBNY-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.56
Rot. Bonds1

About 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride

6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride (PubChem CID 70513822) has the molecular formula C17H29Cl2N3O3 and a molecular weight of 394.34 g/mol. Its IUPAC name is 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride.

Molecular Properties

Compound Name6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride
PubChem CID70513822
Molecular FormulaC17H29Cl2N3O3
Molecular Weight394.34 g/mol
Exact Mass393.16
IUPAC Name6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride
SMILESCC1(C)Oc2cc3c(cc2C(N2CCCCC2)C1O)NCN3.Cl.Cl.O
InChIInChI=1S/C17H25N3O2.2ClH.H2O/c1-17(2)16(21)15(20-6-4-3-5-7-20)11-8-12-13(19-10-18-12)9-14(11)22-17;;;/h8-9,15-16,18-19,21H,3-7,10H2,1-2H3;2*1H;1H2
InChIKeyLYKNYJXKLANBNY-UHFFFAOYSA-N
XLogP2.56
TPSA88.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride?
The IUPAC name of 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride (CID 70513822) is 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride.
What is the SMILES notation for 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride?
The canonical SMILES for 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride is CC1(C)Oc2cc3c(cc2C(N2CCCCC2)C1O)NCN3.Cl.Cl.O.
What is the InChIKey of 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride?
The InChIKey is LYKNYJXKLANBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.2ClH.H2O/c1-17(2)16(21)15(20-6-4-3-5-7-20)11-8-12-13(19-10-18-12)9-14(11)22-17;;;/h8-9,15-16,18-19,21H,3-7,10H2,1-2H3;2*1H;1H2.
What are the key properties of 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride?
6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride has a molecular weight of 394.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride is sourced from PubChem (CID 70513822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).