2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid

C34H35N9O3 — CID 176982407

About 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid

2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid (PubChem CID 176982407) has the molecular formula C34H35N9O3 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176982407
• Molecular Formula: C34H35N9O3
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.29
• IUPAC Name: 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(CCC6CC7(C6)CN(c6ncc(C(=O)O)cn6)C7)c5)ncc34)nn2C)C1
• InChI: InChI=1S/C34H35N9O3/c1-21(44)41-8-7-30-28(18-41)31(39-40(30)2)26-5-3-4-23-10-29(35-16-27(23)26)25-15-38-43(17-25)9-6-22-11-34(12-22)19-42(20-34)33-36-13-24(14-37-33)32(45)46/h3-5,10,13-17,22H,6-9,11-12,18-20H2,1-2H3,(H,45,46)
• InChIKey: ZNCKNYXVFZFMBZ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 135.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid (CID 176982407) is 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(CCC6CC7(C6)CN(c6ncc(C(=O)O)cn6)C7)c5)ncc34)nn2C)C1.

What is the InChIKey of 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid?

The InChIKey is ZNCKNYXVFZFMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O3/c1-21(44)41-8-7-30-28(18-41)31(39-40(30)2)26-5-3-4-23-10-29(35-16-27(23)26)25-15-38-43(17-25)9-6-22-11-34(12-22)19-42(20-34)33-36-13-24(14-37-33)32(45)46/h3-5,10,13-17,22H,6-9,11-12,18-20H2,1-2H3,(H,45,46).

What are the key properties of 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid?

2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid has a molecular weight of 617.71 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[4-[8-(5-acetyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrazol-1-yl]ethyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176982407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).