4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

C30H35N3O — CID 10253401

IUPAC4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(CCC5CCCC5)cc4)c3c2C)cc1
InChIInChI=1S/C30H35N3O/c1-5-34-27-18-16-26(17-19-27)33-21(3)28-20(2)31-32-30(29(28)22(33)4)25-14-12-24(13-15-25)11-10-23-8-6-7-9-23/h12-19,23H,5-11H2,1-4H3
InChIKeyHZZMRBCWUCEFOX-UHFFFAOYSA-N
MW453.63 g/mol
LogP7.53
Rot. Bonds7

About 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (PubChem CID 10253401) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.

Molecular Properties

Compound Name4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
PubChem CID10253401
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(CCC5CCCC5)cc4)c3c2C)cc1
InChIInChI=1S/C30H35N3O/c1-5-34-27-18-16-26(17-19-27)33-21(3)28-20(2)31-32-30(29(28)22(33)4)25-14-12-24(13-15-25)11-10-23-8-6-7-9-23/h12-19,23H,5-11H2,1-4H3
InChIKeyHZZMRBCWUCEFOX-UHFFFAOYSA-N
XLogP7.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The IUPAC name of 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (CID 10253401) is 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.
What is the SMILES notation for 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The canonical SMILES for 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(CCC5CCCC5)cc4)c3c2C)cc1.
What is the InChIKey of 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The InChIKey is HZZMRBCWUCEFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-5-34-27-18-16-26(17-19-27)33-21(3)28-20(2)31-32-30(29(28)22(33)4)25-14-12-24(13-15-25)11-10-23-8-6-7-9-23/h12-19,23H,5-11H2,1-4H3.
What are the key properties of 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine has a molecular weight of 453.63 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopentylethyl)phenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 10253401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).