3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide

C37H48N6O — CID 70689424

IUPAC3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C37H48N6O/c1-27-34(28-15-7-10-18-31(28)41-36(27)43-25-23-42(2)24-26-43)37(44)39-22-14-6-4-3-5-13-21-38-35-29-16-8-11-19-32(29)40-33-20-12-9-17-30(33)35/h7-8,10-11,15-16,18-19H,3-6,9,12-14,17,20-26H2,1-2H3,(H,38,40)(H,39,44)
InChIKeyJAHLECOUHIQGMD-UHFFFAOYSA-N
MW592.83 g/mol
LogP6.90
Rot. Bonds12

About 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide

3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide (PubChem CID 70689424) has the molecular formula C37H48N6O and a molecular weight of 592.83 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide
PubChem CID70689424
Molecular FormulaC37H48N6O
Molecular Weight592.83 g/mol
Exact Mass592.39
IUPAC Name3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C37H48N6O/c1-27-34(28-15-7-10-18-31(28)41-36(27)43-25-23-42(2)24-26-43)37(44)39-22-14-6-4-3-5-13-21-38-35-29-16-8-11-19-32(29)40-33-20-12-9-17-30(33)35/h7-8,10-11,15-16,18-19H,3-6,9,12-14,17,20-26H2,1-2H3,(H,38,40)(H,39,44)
InChIKeyJAHLECOUHIQGMD-UHFFFAOYSA-N
XLogP6.90
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide?
The IUPAC name of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide (CID 70689424) is 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide?
The InChIKey is JAHLECOUHIQGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O/c1-27-34(28-15-7-10-18-31(28)41-36(27)43-25-23-42(2)24-26-43)37(44)39-22-14-6-4-3-5-13-21-38-35-29-16-8-11-19-32(29)40-33-20-12-9-17-30(33)35/h7-8,10-11,15-16,18-19H,3-6,9,12-14,17,20-26H2,1-2H3,(H,38,40)(H,39,44).
What are the key properties of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide?
3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide has a molecular weight of 592.83 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide is sourced from PubChem (CID 70689424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).