3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide

C29H39N7O3 — CID 58780828

IUPAC3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc3c(=O)c4ccc(NC(=O)CCN5CCN(C)CC5)cc4[nH]c3c2)CC1
InChIInChI=1S/C29H39N7O3/c1-33-11-15-35(16-12-33)9-7-27(37)30-21-3-5-23-25(19-21)32-26-20-22(4-6-24(26)29(23)39)31-28(38)8-10-36-17-13-34(2)14-18-36/h3-6,19-20H,7-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,39)
InChIKeyQFZXMURNPFPIPR-UHFFFAOYSA-N
MW533.68 g/mol
LogP1.83
Rot. Bonds8

About 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide

3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide (PubChem CID 58780828) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide
PubChem CID58780828
Molecular FormulaC29H39N7O3
Molecular Weight533.68 g/mol
Exact Mass533.31
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc3c(=O)c4ccc(NC(=O)CCN5CCN(C)CC5)cc4[nH]c3c2)CC1
InChIInChI=1S/C29H39N7O3/c1-33-11-15-35(16-12-33)9-7-27(37)30-21-3-5-23-25(19-21)32-26-20-22(4-6-24(26)29(23)39)31-28(38)8-10-36-17-13-34(2)14-18-36/h3-6,19-20H,7-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,39)
InChIKeyQFZXMURNPFPIPR-UHFFFAOYSA-N
XLogP1.83
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide (CID 58780828) is 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide is CN1CCN(CCC(=O)Nc2ccc3c(=O)c4ccc(NC(=O)CCN5CCN(C)CC5)cc4[nH]c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide?
The InChIKey is QFZXMURNPFPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3/c1-33-11-15-35(16-12-33)9-7-27(37)30-21-3-5-23-25(19-21)32-26-20-22(4-6-24(26)29(23)39)31-28(38)8-10-36-17-13-34(2)14-18-36/h3-6,19-20H,7-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,39).
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide?
3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide has a molecular weight of 533.68 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide is sourced from PubChem (CID 58780828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).