methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate

C28H30N4O2 — CID 59393676

IUPACmethyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(c2ccc(-c3ccc(-n4c(C)ccc4C)nn3)cc2)C(C)(C)C)nc1
InChIInChI=1S/C28H30N4O2/c1-18-7-8-19(2)32(18)25-16-15-23(30-31-25)20-9-11-21(12-10-20)26(28(3,4)5)24-14-13-22(17-29-24)27(33)34-6/h7-17,26H,1-6H3
InChIKeyPSTVOKUWFSGFQE-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.91
Rot. Bonds5

About methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate

methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate (PubChem CID 59393676) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate
PubChem CID59393676
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Namemethyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(c2ccc(-c3ccc(-n4c(C)ccc4C)nn3)cc2)C(C)(C)C)nc1
InChIInChI=1S/C28H30N4O2/c1-18-7-8-19(2)32(18)25-16-15-23(30-31-25)20-9-11-21(12-10-20)26(28(3,4)5)24-14-13-22(17-29-24)27(33)34-6/h7-17,26H,1-6H3
InChIKeyPSTVOKUWFSGFQE-UHFFFAOYSA-N
XLogP5.91
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate (CID 59393676) is methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(c2ccc(-c3ccc(-n4c(C)ccc4C)nn3)cc2)C(C)(C)C)nc1.
What is the InChIKey of methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate?
The InChIKey is PSTVOKUWFSGFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-18-7-8-19(2)32(18)25-16-15-23(30-31-25)20-9-11-21(12-10-20)26(28(3,4)5)24-14-13-22(17-29-24)27(33)34-6/h7-17,26H,1-6H3.
What are the key properties of methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate?
methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[4-[6-(2,5-dimethylpyrrol-1-yl)pyridazin-3-yl]phenyl]-2,2-dimethylpropyl]pyridine-3-carboxylate is sourced from PubChem (CID 59393676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).