3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione

C33H37N5O3 — CID 155208151

About 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione

3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155208151) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155208151
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN([C@H]7CCC8(CCC8)C7)CC6)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C33H37N5O3/c39-29-8-7-28(31(40)35-29)38-27-6-5-22(25-3-1-4-26(30(25)27)32(38)41)17-21-19-34-37(20-21)23-10-15-36(16-11-23)24-9-14-33(18-24)12-2-13-33/h1,3-6,19-20,23-24,28H,2,7-18H2,(H,35,39,40)/t24-,28?/m0/s1
• InChIKey: RMEMXHMEGSDHMM-ZZDYIDRTSA-N
• XLogP: 4.75
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155208151) is 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN([C@H]7CCC8(CCC8)C7)CC6)c5)ccc2c34)C(=O)N1.

What is the InChIKey of 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is RMEMXHMEGSDHMM-ZZDYIDRTSA-N. The full InChI is InChI=1S/C33H37N5O3/c39-29-8-7-28(31(40)35-29)38-27-6-5-22(25-3-1-4-26(30(25)27)32(38)41)17-21-19-34-37(20-21)23-10-15-36(16-11-23)24-9-14-33(18-24)12-2-13-33/h1,3-6,19-20,23-24,28H,2,7-18H2,(H,35,39,40)/t24-,28?/m0/s1.

What are the key properties of 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 551.69 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155208151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).