3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide

C35H44N6O — CID 70695732

IUPAC3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H44N6O/c1-25-32(26-13-5-8-16-29(26)39-34(25)41-23-21-40(2)22-24-41)35(42)37-20-12-4-3-11-19-36-33-27-14-6-9-17-30(27)38-31-18-10-7-15-28(31)33/h5-6,8-9,13-14,16-17H,3-4,7,10-12,15,18-24H2,1-2H3,(H,36,38)(H,37,42)
InChIKeyKDTJORYHBNCAEH-UHFFFAOYSA-N
MW564.78 g/mol
LogP6.12
Rot. Bonds10

About 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide

3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide (PubChem CID 70695732) has the molecular formula C35H44N6O and a molecular weight of 564.78 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide
PubChem CID70695732
Molecular FormulaC35H44N6O
Molecular Weight564.78 g/mol
Exact Mass564.36
IUPAC Name3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C35H44N6O/c1-25-32(26-13-5-8-16-29(26)39-34(25)41-23-21-40(2)22-24-41)35(42)37-20-12-4-3-11-19-36-33-27-14-6-9-17-30(27)38-31-18-10-7-15-28(31)33/h5-6,8-9,13-14,16-17H,3-4,7,10-12,15,18-24H2,1-2H3,(H,36,38)(H,37,42)
InChIKeyKDTJORYHBNCAEH-UHFFFAOYSA-N
XLogP6.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.12
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-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide?
The IUPAC name of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide (CID 70695732) is 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide?
The InChIKey is KDTJORYHBNCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O/c1-25-32(26-13-5-8-16-29(26)39-34(25)41-23-21-40(2)22-24-41)35(42)37-20-12-4-3-11-19-36-33-27-14-6-9-17-30(27)38-31-18-10-7-15-28(31)33/h5-6,8-9,13-14,16-17H,3-4,7,10-12,15,18-24H2,1-2H3,(H,36,38)(H,37,42).
What are the key properties of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide?
3-methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide has a molecular weight of 564.78 g/mol, XLogP of 6.12, 10 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-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinoline-4-carboxamide is sourced from PubChem (CID 70695732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).