4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide

C29H28N4O4 — CID 57395327

IUPAC4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2c(NC(=O)CN3CCN(C)CC3)ccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H28N4O4/c1-18-7-9-19(10-8-18)29(37)31-26-23(30-24(34)17-33-15-13-32(2)14-16-33)12-11-22-25(26)28(36)21-6-4-3-5-20(21)27(22)35/h3-12H,13-17H2,1-2H3,(H,30,34)(H,31,37)
InChIKeyGUUGEWBTQVOELY-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.21
Rot. Bonds5

About 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide

4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 57395327) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID57395327
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2c(NC(=O)CN3CCN(C)CC3)ccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H28N4O4/c1-18-7-9-19(10-8-18)29(37)31-26-23(30-24(34)17-33-15-13-32(2)14-16-33)12-11-22-25(26)28(36)21-6-4-3-5-20(21)27(22)35/h3-12H,13-17H2,1-2H3,(H,30,34)(H,31,37)
InChIKeyGUUGEWBTQVOELY-UHFFFAOYSA-N
XLogP3.21
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide (CID 57395327) is 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide is Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCN(C)CC3)ccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is GUUGEWBTQVOELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-18-7-9-19(10-8-18)29(37)31-26-23(30-24(34)17-33-15-13-32(2)14-16-33)12-11-22-25(26)28(36)21-6-4-3-5-20(21)27(22)35/h3-12H,13-17H2,1-2H3,(H,30,34)(H,31,37).
What are the key properties of 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide?
4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 496.57 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 57395327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).