7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium

C25H29N4O+ — CID 156879629

About 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium

7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium (PubChem CID 156879629) has the molecular formula C25H29N4O+ and a molecular weight of 401.53 g/mol. Its IUPAC name is 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
• PubChem CID: 156879629
• Molecular Formula: C25H29N4O+
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.23
• IUPAC Name: 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
• SMILES: Cc1cc(-c2c(C(C)C)[n+](C)cc3cc4c(cnn4C4CCCCO4)cc23)ccn1
• InChI: InChI=1S/C25H29N4O/c1-16(2)25-24(18-8-9-26-17(3)11-18)21-12-19-14-27-29(23-7-5-6-10-30-23)22(19)13-20(21)15-28(25)4/h8-9,11-16,23H,5-7,10H2,1-4H3/q+1
• InChIKey: NJMXTXWXEXQMOZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 43.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?

The IUPAC name of 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium (CID 156879629) is 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium.

What is the SMILES notation for 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?

The canonical SMILES for 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium is Cc1cc(-c2c(C(C)C)[n+](C)cc3cc4c(cnn4C4CCCCO4)cc23)ccn1.

What is the InChIKey of 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?

The InChIKey is NJMXTXWXEXQMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4O/c1-16(2)25-24(18-8-9-26-17(3)11-18)21-12-19-14-27-29(23-7-5-6-10-30-23)22(19)13-20(21)15-28(25)4/h8-9,11-16,23H,5-7,10H2,1-4H3/q+1.

What are the key properties of 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?

7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium has a molecular weight of 401.53 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium is sourced from PubChem (CID 156879629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).