1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline

C33H29N3O3 — CID 2230110

IUPAC1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline
SMILESCCOc1ccc(-c2nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C33H29N3O3/c1-4-39-25-17-15-23(16-18-25)32-27-21-30(38-3)29(37-2)20-26(27)31-28(19-22-11-7-5-8-12-22)35-36(33(31)34-32)24-13-9-6-10-14-24/h5-18,20-21H,4,19H2,1-3H3
InChIKeyBGKQGBQAEKNOAG-UHFFFAOYSA-N
MW515.61 g/mol
LogP7.25
Rot. Bonds8

About 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline

1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline (PubChem CID 2230110) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline
PubChem CID2230110
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline
SMILESCCOc1ccc(-c2nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C33H29N3O3/c1-4-39-25-17-15-23(16-18-25)32-27-21-30(38-3)29(37-2)20-26(27)31-28(19-22-11-7-5-8-12-22)35-36(33(31)34-32)24-13-9-6-10-14-24/h5-18,20-21H,4,19H2,1-3H3
InChIKeyBGKQGBQAEKNOAG-UHFFFAOYSA-N
XLogP7.25
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline?
The IUPAC name of 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline (CID 2230110) is 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline.
What is the SMILES notation for 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline?
The canonical SMILES for 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline is CCOc1ccc(-c2nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline?
The InChIKey is BGKQGBQAEKNOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-4-39-25-17-15-23(16-18-25)32-27-21-30(38-3)29(37-2)20-26(27)31-28(19-22-11-7-5-8-12-22)35-36(33(31)34-32)24-13-9-6-10-14-24/h5-18,20-21H,4,19H2,1-3H3.
What are the key properties of 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline?
1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline has a molecular weight of 515.61 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline is sourced from PubChem (CID 2230110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).