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

C73H72N16O7 — CID 176984135

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

2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176984135) has the molecular formula C73H72N16O7 and a molecular weight of 1285.48 g/mol. Its IUPAC name is 2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176984135
• Molecular Formula: C73H72N16O7
• Molecular Weight: 1285.48 g/mol
• Exact Mass: 1284.58
• IUPAC Name: 2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(CC6CCN(c7ncc(C(=O)O)cn7)CC6)nc5)ncc34)nn2CC2CC(n3nc(-c4cccc5cc(-c6ccc(CC7CC8(C7)CN(c7ncc(C(=O)O)cn7)C8)nc6)ncc45)c4c3CCN(C(C)=O)C4)CCO2)C1
• InChI: InChI=1S/C73H72N16O7/c1-43(90)85-20-15-65-61(39-85)67(57-7-3-5-47-25-63(76-36-59(47)57)49-9-11-53(74-30-49)23-45-13-18-84(19-14-45)71-78-32-51(33-79-71)69(92)93)82-88(65)38-56-27-55(17-22-96-56)89-66-16-21-86(44(2)91)40-62(66)68(83-89)58-8-4-6-48-26-64(77-37-60(48)58)50-10-12-54(75-31-50)24-46-28-73(29-46)41-87(42-73)72-80-34-52(35-81-72)70(94)95/h3-12,25-26,30-37,45-46,55-56H,13-24,27-29,38-42H2,1-2H3,(H,92,93)(H,94,95)
• InChIKey: RKHMVMKRFOXVND-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 269.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.48
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 176984135) is 2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(CC6CCN(c7ncc(C(=O)O)cn7)CC6)nc5)ncc34)nn2CC2CC(n3nc(-c4cccc5cc(-c6ccc(CC7CC8(C7)CN(c7ncc(C(=O)O)cn7)C8)nc6)ncc45)c4c3CCN(C(C)=O)C4)CCO2)C1.

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

The InChIKey is RKHMVMKRFOXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H72N16O7/c1-43(90)85-20-15-65-61(39-85)67(57-7-3-5-47-25-63(76-36-59(47)57)49-9-11-53(74-30-49)23-45-13-18-84(19-14-45)71-78-32-51(33-79-71)69(92)93)82-88(65)38-56-27-55(17-22-96-56)89-66-16-21-86(44(2)91)40-62(66)68(83-89)58-8-4-6-48-26-64(77-37-60(48)58)50-10-12-54(75-31-50)24-46-28-73(29-46)41-87(42-73)72-80-34-52(35-81-72)70(94)95/h3-12,25-26,30-37,45-46,55-56H,13-24,27-29,38-42H2,1-2H3,(H,92,93)(H,94,95).

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

2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 1285.48 g/mol, XLogP of 9.76, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[8-[5-acetyl-1-[[4-[5-acetyl-3-[3-[6-[[2-(5-carboxypyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-pyridinyl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]oxan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176984135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).