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

C28H34N6O2 — CID 20892039

IUPAC2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(C)CC3)c(=O)c21
InChIInChI=1S/C28H34N6O2/c1-21-8-3-4-9-22(21)19-33-25-11-6-5-10-23(25)24-18-30-34(28(36)27(24)33)20-26(35)29-12-7-13-32-16-14-31(2)15-17-32/h3-6,8-11,18H,7,12-17,19-20H2,1-2H3,(H,29,35)
InChIKeyUWWQUZIBWJJRAY-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.46
Rot. Bonds8

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

2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 20892039) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID20892039
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(C)CC3)c(=O)c21
InChIInChI=1S/C28H34N6O2/c1-21-8-3-4-9-22(21)19-33-25-11-6-5-10-23(25)24-18-30-34(28(36)27(24)33)20-26(35)29-12-7-13-32-16-14-31(2)15-17-32/h3-6,8-11,18H,7,12-17,19-20H2,1-2H3,(H,29,35)
InChIKeyUWWQUZIBWJJRAY-UHFFFAOYSA-N
XLogP2.46
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.46
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-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20892220
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892021
N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892104
5-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892013
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20892070
N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 53054993
2-(5-methyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
CID 20891901
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892042
N-cyclopentyl-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892048
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20892059

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 20892039) is 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCN(C)CC3)c(=O)c21.
What is the InChIKey of 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is UWWQUZIBWJJRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-21-8-3-4-9-22(21)19-33-25-11-6-5-10-23(25)24-18-30-34(28(36)27(24)33)20-26(35)29-12-7-13-32-16-14-31(2)15-17-32/h3-6,8-11,18H,7,12-17,19-20H2,1-2H3,(H,29,35).
What are the key properties of 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 20892039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).