methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate

C24H22N4O2 — CID 56948786

IUPACmethyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(C)C)c3)c3cnccc23)cc1
InChIInChI=1S/C24H22N4O2/c1-15(2)18-5-4-6-19(13-18)26-23-21-14-25-12-11-20(21)22(27-28-23)16-7-9-17(10-8-16)24(29)30-3/h4-15H,1-3H3,(H,26,28)
InChIKeyKOXZYCUWDKMYQY-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.35
Rot. Bonds5

About methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate

methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate (PubChem CID 56948786) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
PubChem CID56948786
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Namemethyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(C)C)c3)c3cnccc23)cc1
InChIInChI=1S/C24H22N4O2/c1-15(2)18-5-4-6-19(13-18)26-23-21-14-25-12-11-20(21)22(27-28-23)16-7-9-17(10-8-16)24(29)30-3/h4-15H,1-3H3,(H,26,28)
InChIKeyKOXZYCUWDKMYQY-UHFFFAOYSA-N
XLogP5.35
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate (CID 56948786) is methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cccc(C(C)C)c3)c3cnccc23)cc1.
What is the InChIKey of methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
The InChIKey is KOXZYCUWDKMYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-15(2)18-5-4-6-19(13-18)26-23-21-14-25-12-11-20(21)22(27-28-23)16-7-9-17(10-8-16)24(29)30-3/h4-15H,1-3H3,(H,26,28).
What are the key properties of methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate has a molecular weight of 398.47 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-propan-2-ylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate is sourced from PubChem (CID 56948786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).