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

C26H36N6O2 — CID 20891901

IUPAC2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
SMILESCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCC(N4CCCCC4)CC3)c(=O)c21
InChIInChI=1S/C26H36N6O2/c1-29-23-9-4-3-8-21(23)22-18-28-32(26(34)25(22)29)19-24(33)27-12-7-13-30-16-10-20(11-17-30)31-14-5-2-6-15-31/h3-4,8-9,18,20H,2,5-7,10-17,19H2,1H3,(H,27,33)
InChIKeyNOADMIUXIRSBQK-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.34
Rot. Bonds7

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

2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide (PubChem CID 20891901) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
PubChem CID20891901
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
SMILESCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCC(N4CCCCC4)CC3)c(=O)c21
InChIInChI=1S/C26H36N6O2/c1-29-23-9-4-3-8-21(23)22-18-28-32(26(34)25(22)29)19-24(33)27-12-7-13-30-16-10-20(11-17-30)31-14-5-2-6-15-31/h3-4,8-9,18,20H,2,5-7,10-17,19H2,1H3,(H,27,33)
InChIKeyNOADMIUXIRSBQK-UHFFFAOYSA-N
XLogP2.34
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.34
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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Related Compounds

2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20891897
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
CID 22514494
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-propan-2-ylacetamide
CID 20891863
2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 20892039
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 20891885
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
5-methyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyridazino[4,5-b]indol-4-one
CID 20891834
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059171
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059172
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 35410706
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20892220
N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 6620359

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide (CID 20891901) is 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide is Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCC(N4CCCCC4)CC3)c(=O)c21.
What is the InChIKey of 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
The InChIKey is NOADMIUXIRSBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-29-23-9-4-3-8-21(23)22-18-28-32(26(34)25(22)29)19-24(33)27-12-7-13-30-16-10-20(11-17-30)31-14-5-2-6-15-31/h3-4,8-9,18,20H,2,5-7,10-17,19H2,1H3,(H,27,33).
What are the key properties of 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide has a molecular weight of 464.61 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 20891901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).