7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride

C24H30Cl2N2O3 — CID 44667452

IUPAC7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride
SMILESCc1c(C)c2ccc(O)c(CNc3ccc(CN4CCCCC4)cc3)c2oc1=O.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-16-17(2)24(28)29-23-20(16)10-11-22(27)21(23)14-25-19-8-6-18(7-9-19)15-26-12-4-3-5-13-26;;/h6-11,25,27H,3-5,12-15H2,1-2H3;2*1H
InChIKeyQPBFRRTZBPRAKJ-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.56
Rot. Bonds5

About 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride

7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride (PubChem CID 44667452) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride.

Molecular Properties

Compound Name7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride
PubChem CID44667452
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Name7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride
SMILESCc1c(C)c2ccc(O)c(CNc3ccc(CN4CCCCC4)cc3)c2oc1=O.Cl.Cl
InChIInChI=1S/C24H28N2O3.2ClH/c1-16-17(2)24(28)29-23-20(16)10-11-22(27)21(23)14-25-19-8-6-18(7-9-19)15-26-12-4-3-5-13-26;;/h6-11,25,27H,3-5,12-15H2,1-2H3;2*1H
InChIKeyQPBFRRTZBPRAKJ-UHFFFAOYSA-N
XLogP5.56
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride?
The IUPAC name of 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride (CID 44667452) is 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride.
What is the SMILES notation for 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride?
The canonical SMILES for 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride is Cc1c(C)c2ccc(O)c(CNc3ccc(CN4CCCCC4)cc3)c2oc1=O.Cl.Cl.
What is the InChIKey of 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride?
The InChIKey is QPBFRRTZBPRAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.2ClH/c1-16-17(2)24(28)29-23-20(16)10-11-22(27)21(23)14-25-19-8-6-18(7-9-19)15-26-12-4-3-5-13-26;;/h6-11,25,27H,3-5,12-15H2,1-2H3;2*1H.
What are the key properties of 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride?
7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride has a molecular weight of 465.42 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride is sourced from PubChem (CID 44667452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).