3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C38H41N7O4 — CID 155194943

About 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194943) has the molecular formula C38H41N7O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194943
• Molecular Formula: C38H41N7O4
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.32
• IUPAC Name: 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(C(=O)N2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCN(c2ccccn2)CC1
• InChI: InChI=1S/C38H41N7O4/c1-37(13-18-42(19-14-37)31-8-3-4-17-39-31)36(49)43-20-15-38(2,16-21-43)44-24-25(23-40-44)22-26-9-10-29-33-27(26)6-5-7-28(33)35(48)45(29)30-11-12-32(46)41-34(30)47/h3-10,17,23-24,30H,11-16,18-22H2,1-2H3,(H,41,46,47)
• InChIKey: CDBIYNGVLXAUKI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194943) is 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCN(c2ccccn2)CC1.

What is the InChIKey of 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is CDBIYNGVLXAUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O4/c1-37(13-18-42(19-14-37)31-8-3-4-17-39-31)36(49)43-20-15-38(2,16-21-43)44-24-25(23-40-44)22-26-9-10-29-33-27(26)6-5-7-28(33)35(48)45(29)30-11-12-32(46)41-34(30)47/h3-10,17,23-24,30H,11-16,18-22H2,1-2H3,(H,41,46,47).

What are the key properties of 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 659.79 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[4-methyl-1-(4-methyl-1-pyridin-2-ylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).