2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide

C31H42N6O4 — CID 54338872

IUPAC2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3oc4ccc(C(=O)NCCCN5CCN(C)CC5)cc4c(=O)c3c2)CC1
InChIInChI=1S/C31H42N6O4/c1-34-13-17-36(18-14-34)11-3-9-32-30(39)23-5-7-27-25(21-23)29(38)26-22-24(6-8-28(26)41-27)31(40)33-10-4-12-37-19-15-35(2)16-20-37/h5-8,21-22H,3-4,9-20H2,1-2H3,(H,32,39)(H,33,40)
InChIKeyTXMSBPQVGONLOC-UHFFFAOYSA-N
MW562.72 g/mol
LogP1.68
Rot. Bonds10

About 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide

2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide (PubChem CID 54338872) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide.

Molecular Properties

Compound Name2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide
PubChem CID54338872
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Name2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3oc4ccc(C(=O)NCCCN5CCN(C)CC5)cc4c(=O)c3c2)CC1
InChIInChI=1S/C31H42N6O4/c1-34-13-17-36(18-14-34)11-3-9-32-30(39)23-5-7-27-25(21-23)29(38)26-22-24(6-8-28(26)41-27)31(40)33-10-4-12-37-19-15-35(2)16-20-37/h5-8,21-22H,3-4,9-20H2,1-2H3,(H,32,39)(H,33,40)
InChIKeyTXMSBPQVGONLOC-UHFFFAOYSA-N
XLogP1.68
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947
N-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-ylbenzamide
CID 59186291
6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 60668368
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
6-(furan-3-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 172658373
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119390904
6-amino-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 70906155
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 119390903
4-(dimethylsulfamoyl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656823
4-methoxy-N-[4-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylsulfonylbenzamide
CID 55656696

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide?
The IUPAC name of 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide (CID 54338872) is 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide.
What is the SMILES notation for 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide?
The canonical SMILES for 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide is CN1CCN(CCCNC(=O)c2ccc3oc4ccc(C(=O)NCCCN5CCN(C)CC5)cc4c(=O)c3c2)CC1.
What is the InChIKey of 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide?
The InChIKey is TXMSBPQVGONLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-34-13-17-36(18-14-34)11-3-9-32-30(39)23-5-7-27-25(21-23)29(38)26-22-24(6-8-28(26)41-27)31(40)33-10-4-12-37-19-15-35(2)16-20-37/h5-8,21-22H,3-4,9-20H2,1-2H3,(H,32,39)(H,33,40).
What are the key properties of 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide?
2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide has a molecular weight of 562.72 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide is sourced from PubChem (CID 54338872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).