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

C33H37N5O3 — CID 155194522

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

3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194522) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194522
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(CN2CCC(n3cc(C4(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)cn3)CC2)CCC1
• InChI: InChI=1S/C33H37N5O3/c1-32(12-3-13-32)20-36-16-10-22(11-17-36)37-19-21(18-34-37)33(14-15-33)25-6-7-26-29-23(25)4-2-5-24(29)31(41)38(26)27-8-9-28(39)35-30(27)40/h2,4-7,18-19,22,27H,3,8-17,20H2,1H3,(H,35,39,40)
• InChIKey: LNKBWYWVRUJCCK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.71
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-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194522) is 3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(CN2CCC(n3cc(C4(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)cn3)CC2)CCC1.

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

The InChIKey is LNKBWYWVRUJCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-32(12-3-13-32)20-36-16-10-22(11-17-36)37-19-21(18-34-37)33(14-15-33)25-6-7-26-29-23(25)4-2-5-24(29)31(41)38(26)27-8-9-28(39)35-30(27)40/h2,4-7,18-19,22,27H,3,8-17,20H2,1H3,(H,35,39,40).

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

3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 551.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).