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

C28H26N4O3 — CID 20892021

IUPACN-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4C)c3c2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-19-7-3-4-8-21(19)17-31-25-10-6-5-9-23(25)24-16-30-32(28(34)27(24)31)18-26(33)29-15-20-11-13-22(35-2)14-12-20/h3-14,16H,15,17-18H2,1-2H3,(H,29,33)
InChIKeyPCGKUMFBFOTOMR-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.03
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide (PubChem CID 20892021) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
PubChem CID20892021
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4C)c3c2=O)cc1
InChIInChI=1S/C28H26N4O3/c1-19-7-3-4-8-21(19)17-31-25-10-6-5-9-23(25)24-16-30-32(28(34)27(24)31)18-26(33)29-15-20-11-13-22(35-2)14-12-20/h3-14,16H,15,17-18H2,1-2H3,(H,29,33)
InChIKeyPCGKUMFBFOTOMR-UHFFFAOYSA-N
XLogP4.03
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20892059
N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046
2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 20892039
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892042
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 20891948
5-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892013
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 23601377
N-[(4-methoxyphenyl)methyl]-2-[1-[(2-methylphenyl)methyl]-7-oxopyrrolo[2,3-c]pyridin-6-yl]acetamide
CID 52906439
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892184

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide (CID 20892021) is N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide is COc1ccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4C)c3c2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
The InChIKey is PCGKUMFBFOTOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-19-7-3-4-8-21(19)17-31-25-10-6-5-9-23(25)24-16-30-32(28(34)27(24)31)18-26(33)29-15-20-11-13-22(35-2)14-12-20/h3-14,16H,15,17-18H2,1-2H3,(H,29,33).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide has a molecular weight of 466.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide is sourced from PubChem (CID 20892021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).