5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol

C30H36ClN5O — CID 46855351

IUPAC5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol
SMILESCN(CCCNCc1cc(Cl)c2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H36ClN5O/c1-36(17-7-14-32-20-21-19-25(31)22-11-6-15-34-29(22)30(21)37)18-8-16-33-28-23-9-2-4-12-26(23)35-27-13-5-3-10-24(27)28/h2,4,6,9,11-12,15,19,32,37H,3,5,7-8,10,13-14,16-18,20H2,1H3,(H,33,35)
InChIKeyPAIAUVBTMGLHFA-UHFFFAOYSA-N
MW518.11 g/mol
LogP5.93
Rot. Bonds11

About 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol

5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol (PubChem CID 46855351) has the molecular formula C30H36ClN5O and a molecular weight of 518.11 g/mol. Its IUPAC name is 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol
PubChem CID46855351
Molecular FormulaC30H36ClN5O
Molecular Weight518.11 g/mol
Exact Mass517.26
IUPAC Name5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol
SMILESCN(CCCNCc1cc(Cl)c2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H36ClN5O/c1-36(17-7-14-32-20-21-19-25(31)22-11-6-15-34-29(22)30(21)37)18-8-16-33-28-23-9-2-4-12-26(23)35-27-13-5-3-10-24(27)28/h2,4,6,9,11-12,15,19,32,37H,3,5,7-8,10,13-14,16-18,20H2,1H3,(H,33,35)
InChIKeyPAIAUVBTMGLHFA-UHFFFAOYSA-N
XLogP5.93
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.11
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol (CID 46855351) is 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol is CN(CCCNCc1cc(Cl)c2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol?
The InChIKey is PAIAUVBTMGLHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O/c1-36(17-7-14-32-20-21-19-25(31)22-11-6-15-34-29(22)30(21)37)18-8-16-33-28-23-9-2-4-12-26(23)35-27-13-5-3-10-24(27)28/h2,4,6,9,11-12,15,19,32,37H,3,5,7-8,10,13-14,16-18,20H2,1H3,(H,33,35).
What are the key properties of 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol?
5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol has a molecular weight of 518.11 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol is sourced from PubChem (CID 46855351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).