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

C37H40N10O3 — CID 176983455

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

2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide (PubChem CID 176983455) has the molecular formula C37H40N10O3 and a molecular weight of 672.79 g/mol. Its IUPAC name is 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 176983455
• Molecular Formula: C37H40N10O3
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.33
• IUPAC Name: 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(CC6CC7(C6)CN(c6ncc(C(N)=O)cn6)C7)c5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C37H40N10O3/c1-23(48)44-8-5-33-31(20-44)34(43-47(33)28-6-9-50-10-7-28)29-4-2-3-25-11-32(39-17-30(25)29)27-16-42-46(19-27)18-24-12-37(13-24)21-45(22-37)36-40-14-26(15-41-36)35(38)49/h2-4,11,14-17,19,24,28H,5-10,12-13,18,20-22H2,1H3,(H2,38,49)
• InChIKey: HYHMEGMUWZHECF-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 150.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide (CID 176983455) is 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(CC6CC7(C6)CN(c6ncc(C(N)=O)cn6)C7)c5)ncc34)nn2C2CCOCC2)C1.

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

The InChIKey is HYHMEGMUWZHECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N10O3/c1-23(48)44-8-5-33-31(20-44)34(43-47(33)28-6-9-50-10-7-28)29-4-2-3-25-11-32(39-17-30(25)29)27-16-42-46(19-27)18-24-12-37(13-24)21-45(22-37)36-40-14-26(15-41-36)35(38)49/h2-4,11,14-17,19,24,28H,5-10,12-13,18,20-22H2,1H3,(H2,38,49).

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

2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 672.79 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176983455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).