6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

C27H32N4O3 — CID 58669775

IUPAC6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccccc4OCC)c3c2C)c(OC)c1
InChIInChI=1S/C27H32N4O3/c1-7-33-21-13-14-22(24(15-21)32-6)31-18(4)25-17(3)29-30-27(26(25)19(31)5)28-16-20-11-9-10-12-23(20)34-8-2/h9-15H,7-8,16H2,1-6H3,(H,28,30)
InChIKeyYZUBQCIMQFFRBW-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.76
Rot. Bonds9

About 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 58669775) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
PubChem CID58669775
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccccc4OCC)c3c2C)c(OC)c1
InChIInChI=1S/C27H32N4O3/c1-7-33-21-13-14-22(24(15-21)32-6)31-18(4)25-17(3)29-30-27(26(25)19(31)5)28-16-20-11-9-10-12-23(20)34-8-2/h9-15H,7-8,16H2,1-6H3,(H,28,30)
InChIKeyYZUBQCIMQFFRBW-UHFFFAOYSA-N
XLogP5.76
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (CID 58669775) is 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccccc4OCC)c3c2C)c(OC)c1.
What is the InChIKey of 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is YZUBQCIMQFFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-7-33-21-13-14-22(24(15-21)32-6)31-18(4)25-17(3)29-30-27(26(25)19(31)5)28-16-20-11-9-10-12-23(20)34-8-2/h9-15H,7-8,16H2,1-6H3,(H,28,30).
What are the key properties of 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 460.58 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 58669775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).