3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C55H60FN11O4 — CID 170931700

About 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 170931700) has the molecular formula C55H60FN11O4 and a molecular weight of 958.16 g/mol. Its IUPAC name is 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 170931700
• Molecular Formula: C55H60FN11O4
• Molecular Weight: 958.16 g/mol
• Exact Mass: 957.48
• IUPAC Name: 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC3(CN4CCC5(CC4)CC(N4CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)CC4)C5)CC3)nc2c1F
• InChI: InChI=1S/C55H60FN11O4/c1-31-5-9-41-39(26-58-63-41)45(31)49-47(56)48-40(25-57-49)50(66-27-33-6-7-34(28-66)59-33)62-53(61-48)71-30-55(15-16-55)29-64-21-17-54(18-22-64)23-35(24-54)65-19-13-32(14-20-65)36-8-10-42-46-37(36)3-2-4-38(46)52(70)67(42)43-11-12-44(68)60-51(43)69/h2-5,8-10,25-26,32-35,43,59H,6-7,11-24,27-30H2,1H3,(H,58,63)(H,60,68,69)
• InChIKey: JLDNYIGHHKMWPZ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 164.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.16
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 170931700) is 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC3(CN4CCC5(CC4)CC(N4CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)CC4)C5)CC3)nc2c1F.

What is the InChIKey of 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is JLDNYIGHHKMWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60FN11O4/c1-31-5-9-41-39(26-58-63-41)45(31)49-47(56)48-40(25-57-49)50(66-27-33-6-7-34(28-66)59-33)62-53(61-48)71-30-55(15-16-55)29-64-21-17-54(18-22-64)23-35(24-54)65-19-13-32(14-20-65)36-8-10-42-46-37(36)3-2-4-38(46)52(70)67(42)43-11-12-44(68)60-51(43)69/h2-5,8-10,25-26,32-35,43,59H,6-7,11-24,27-30H2,1H3,(H,58,63)(H,60,68,69).

What are the key properties of 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 958.16 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).