(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide

C24H27N3O6 — CID 95085426

IUPAC(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)Oc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C24H27N3O6/c1-14-7-8-18(11-15(14)2)27-22(28)10-9-21(26-27)33-16(3)24(29)25-17-12-19(30-4)23(32-6)20(13-17)31-5/h7-13,16H,1-6H3,(H,25,29)/t16-/m0/s1
InChIKeyZFJJSJXLWBRPSY-INIZCTEOSA-N
MW453.50 g/mol
LogP3.28
Rot. Bonds8

About (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide

(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 95085426) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID95085426
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)Oc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C24H27N3O6/c1-14-7-8-18(11-15(14)2)27-22(28)10-9-21(26-27)33-16(3)24(29)25-17-12-19(30-4)23(32-6)20(13-17)31-5/h7-13,16H,1-6H3,(H,25,29)/t16-/m0/s1
InChIKeyZFJJSJXLWBRPSY-INIZCTEOSA-N
XLogP3.28
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880949
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880959
ethyl 4-[[(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanoyl]amino]benzoate
CID 92881002
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 92880947
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 46381615
N-(2-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 46381627
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[2-(furan-2-yl)ethyl]propanamide
CID 46381662
2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3-phenylpropyl)propanamide
CID 46381619
(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92881062
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881774
2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxy-N-(2-methoxy-5-methylphenyl)propanamide
CID 46381519
(2R)-N-(4-bromo-3-methylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 92880903

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide (CID 95085426) is (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)[C@H](C)Oc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc(OC)c1OC.
What is the InChIKey of (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is ZFJJSJXLWBRPSY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14-7-8-18(11-15(14)2)27-22(28)10-9-21(26-27)33-16(3)24(29)25-17-12-19(30-4)23(32-6)20(13-17)31-5/h7-13,16H,1-6H3,(H,25,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide?
(2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 453.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]oxy-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 95085426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).