2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C21H28N6O2 — CID 53043961

IUPAC2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCN1CCN(CCCNC(=O)Cn2c3ccccc3c3cnn(C)c(=O)c32)CC1
InChIInChI=1S/C21H28N6O2/c1-24-10-12-26(13-11-24)9-5-8-22-19(28)15-27-18-7-4-3-6-16(18)17-14-23-25(2)21(29)20(17)27/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,28)
InChIKeyDMNNVBODQSEVCG-UHFFFAOYSA-N
MW396.50 g/mol
LogP0.64
Rot. Bonds6

About 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 53043961) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID53043961
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCN1CCN(CCCNC(=O)Cn2c3ccccc3c3cnn(C)c(=O)c32)CC1
InChIInChI=1S/C21H28N6O2/c1-24-10-12-26(13-11-24)9-5-8-22-19(28)15-27-18-7-4-3-6-16(18)17-14-23-25(2)21(29)20(17)27/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,28)
InChIKeyDMNNVBODQSEVCG-UHFFFAOYSA-N
XLogP0.64
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 53043961) is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is CN1CCN(CCCNC(=O)Cn2c3ccccc3c3cnn(C)c(=O)c32)CC1.
What is the InChIKey of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is DMNNVBODQSEVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-24-10-12-26(13-11-24)9-5-8-22-19(28)15-27-18-7-4-3-6-16(18)17-14-23-25(2)21(29)20(17)27/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,28).
What are the key properties of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 396.50 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 53043961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).