2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride

C31H40Cl2N4O — CID 46855033

IUPAC2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride
SMILESCc1ccc2ccc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIInChI=1S/C31H38N4O.2ClH/c1-22-15-16-23-17-18-24(31(36)29(23)34-22)21-32-19-9-3-2-4-10-20-33-30-25-11-5-7-13-27(25)35-28-14-8-6-12-26(28)30;;/h5,7,11,13,15-18,32,36H,2-4,6,8-10,12,14,19-21H2,1H3,(H,33,35);2*1H
InChIKeyVIMNOWLLOWZTFI-UHFFFAOYSA-N
MW555.59 g/mol
LogP7.67
Rot. Bonds11

About 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride

2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride (PubChem CID 46855033) has the molecular formula C31H40Cl2N4O and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride.

Molecular Properties

Compound Name2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride
PubChem CID46855033
Molecular FormulaC31H40Cl2N4O
Molecular Weight555.59 g/mol
Exact Mass554.26
IUPAC Name2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride
SMILESCc1ccc2ccc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIInChI=1S/C31H38N4O.2ClH/c1-22-15-16-23-17-18-24(31(36)29(23)34-22)21-32-19-9-3-2-4-10-20-33-30-25-11-5-7-13-27(25)35-28-14-8-6-12-26(28)30;;/h5,7,11,13,15-18,32,36H,2-4,6,8-10,12,14,19-21H2,1H3,(H,33,35);2*1H
InChIKeyVIMNOWLLOWZTFI-UHFFFAOYSA-N
XLogP7.67
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride?
The IUPAC name of 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride (CID 46855033) is 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride.
What is the SMILES notation for 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride?
The canonical SMILES for 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride is Cc1ccc2ccc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl.
What is the InChIKey of 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride?
The InChIKey is VIMNOWLLOWZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O.2ClH/c1-22-15-16-23-17-18-24(31(36)29(23)34-22)21-32-19-9-3-2-4-10-20-33-30-25-11-5-7-13-27(25)35-28-14-8-6-12-26(28)30;;/h5,7,11,13,15-18,32,36H,2-4,6,8-10,12,14,19-21H2,1H3,(H,33,35);2*1H.
What are the key properties of 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride?
2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride has a molecular weight of 555.59 g/mol, XLogP of 7.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]quinolin-8-ol;dihydrochloride is sourced from PubChem (CID 46855033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).