2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid

C33H31N7O5 — CID 177123085

About 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid

2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid (PubChem CID 177123085) has the molecular formula C33H31N7O5 and a molecular weight of 605.66 g/mol. Its IUPAC name is 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid
• PubChem CID: 177123085
• Molecular Formula: C33H31N7O5
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.24
• IUPAC Name: 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(OCc6ncc(C(=O)O)cn6)nc5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C33H31N7O5/c1-20(41)39-10-7-29-27(18-39)32(38-40(29)24-8-11-44-12-9-24)25-4-2-3-21-13-28(34-17-26(21)25)22-5-6-31(37-14-22)45-19-30-35-15-23(16-36-30)33(42)43/h2-6,13-17,24H,7-12,18-19H2,1H3,(H,42,43)
• InChIKey: AESDDTANQSYQGC-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 145.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid (CID 177123085) is 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(OCc6ncc(C(=O)O)cn6)nc5)ncc34)nn2C2CCOCC2)C1.

What is the InChIKey of 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid?

The InChIKey is AESDDTANQSYQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O5/c1-20(41)39-10-7-29-27(18-39)32(38-40(29)24-8-11-44-12-9-24)25-4-2-3-21-13-28(34-17-26(21)25)22-5-6-31(37-14-22)45-19-30-35-15-23(16-36-30)33(42)43/h2-6,13-17,24H,7-12,18-19H2,1H3,(H,42,43).

What are the key properties of 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid?

2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid has a molecular weight of 605.66 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]oxymethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 177123085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).