methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate

C24H22N4O2 — CID 66799647

IUPACmethyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
SMILESCCCc1cccc(Nc2nnc(-c3ccc(C(=O)OC)cc3)c3ccncc23)c1
InChIInChI=1S/C24H22N4O2/c1-3-5-16-6-4-7-19(14-16)26-23-21-15-25-13-12-20(21)22(27-28-23)17-8-10-18(11-9-17)24(29)30-2/h4,6-15H,3,5H2,1-2H3,(H,26,28)
InChIKeyRWOKGVYDGLSWMH-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.17
Rot. Bonds6

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

methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate (PubChem CID 66799647) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
PubChem CID66799647
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Namemethyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate
SMILESCCCc1cccc(Nc2nnc(-c3ccc(C(=O)OC)cc3)c3ccncc23)c1
InChIInChI=1S/C24H22N4O2/c1-3-5-16-6-4-7-19(14-16)26-23-21-15-25-13-12-20(21)22(27-28-23)17-8-10-18(11-9-17)24(29)30-2/h4,6-15H,3,5H2,1-2H3,(H,26,28)
InChIKeyRWOKGVYDGLSWMH-UHFFFAOYSA-N
XLogP5.17
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.17
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-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate (CID 66799647) is methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate is CCCc1cccc(Nc2nnc(-c3ccc(C(=O)OC)cc3)c3ccncc23)c1.
What is the InChIKey of methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
The InChIKey is RWOKGVYDGLSWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-3-5-16-6-4-7-19(14-16)26-23-21-15-25-13-12-20(21)22(27-28-23)17-8-10-18(11-9-17)24(29)30-2/h4,6-15H,3,5H2,1-2H3,(H,26,28).
What are the key properties of methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate?
methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate has a molecular weight of 398.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-propylanilino)pyrido[3,4-d]pyridazin-1-yl]benzoate is sourced from PubChem (CID 66799647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).