2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

C27H25N5O2 — CID 20892042

IUPAC2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccccn4)c(=O)c32)c1
InChIInChI=1S/C27H25N5O2/c1-18-10-11-19(2)20(13-18)16-31-24-9-4-3-8-22(24)23-15-30-32(27(34)26(23)31)17-25(33)29-14-21-7-5-6-12-28-21/h3-13,15H,14,16-17H2,1-2H3,(H,29,33)
InChIKeyWONATXNENHCCIV-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.73
Rot. Bonds6

About 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 20892042) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID20892042
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccccn4)c(=O)c32)c1
InChIInChI=1S/C27H25N5O2/c1-18-10-11-19(2)20(13-18)16-31-24-9-4-3-8-22(24)23-15-30-32(27(34)26(23)31)17-25(33)29-14-21-7-5-6-12-28-21/h3-13,15H,14,16-17H2,1-2H3,(H,29,33)
InChIKeyWONATXNENHCCIV-UHFFFAOYSA-N
XLogP3.73
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892184
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20892059
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-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20892070
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892021
2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 20892039
N-cyclopentyl-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892087
N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892104
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20892220

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 20892042) is 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccccn4)c(=O)c32)c1.
What is the InChIKey of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is WONATXNENHCCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-18-10-11-19(2)20(13-18)16-31-24-9-4-3-8-22(24)23-15-30-32(27(34)26(23)31)17-25(33)29-14-21-7-5-6-12-28-21/h3-13,15H,14,16-17H2,1-2H3,(H,29,33).
What are the key properties of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 451.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 20892042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).