3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide

C36H46N6O — CID 11376655

IUPAC3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C36H46N6O/c1-26-33(27-14-6-9-17-30(27)40-35(26)42-24-22-41(2)23-25-42)36(43)38-21-13-5-3-4-12-20-37-34-28-15-7-10-18-31(28)39-32-19-11-8-16-29(32)34/h6-7,9-10,14-15,17-18H,3-5,8,11-13,16,19-25H2,1-2H3,(H,37,39)(H,38,43)
InChIKeyACKJXXOVSOCBPX-UHFFFAOYSA-N
MW578.81 g/mol
LogP6.51
Rot. Bonds11

About 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide

3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide (PubChem CID 11376655) has the molecular formula C36H46N6O and a molecular weight of 578.81 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide
PubChem CID11376655
Molecular FormulaC36H46N6O
Molecular Weight578.81 g/mol
Exact Mass578.37
IUPAC Name3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C36H46N6O/c1-26-33(27-14-6-9-17-30(27)40-35(26)42-24-22-41(2)23-25-42)36(43)38-21-13-5-3-4-12-20-37-34-28-15-7-10-18-31(28)39-32-19-11-8-16-29(32)34/h6-7,9-10,14-15,17-18H,3-5,8,11-13,16,19-25H2,1-2H3,(H,37,39)(H,38,43)
InChIKeyACKJXXOVSOCBPX-UHFFFAOYSA-N
XLogP6.51
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.81
LogP ≤ 56.51
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-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide?
The IUPAC name of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide (CID 11376655) is 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide?
The InChIKey is ACKJXXOVSOCBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O/c1-26-33(27-14-6-9-17-30(27)40-35(26)42-24-22-41(2)23-25-42)36(43)38-21-13-5-3-4-12-20-37-34-28-15-7-10-18-31(28)39-32-19-11-8-16-29(32)34/h6-7,9-10,14-15,17-18H,3-5,8,11-13,16,19-25H2,1-2H3,(H,37,39)(H,38,43).
What are the key properties of 3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide?
3-methyl-2-(4-methylpiperazin-1-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide has a molecular weight of 578.81 g/mol, XLogP of 6.51, 11 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-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]quinoline-4-carboxamide is sourced from PubChem (CID 11376655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).