4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid

C27H27N5O6 — CID 155194855

About 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid

4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid (PubChem CID 155194855) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid
• PubChem CID: 155194855
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid
• SMILES: CC1(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)O)CC1
• InChI: InChI=1S/C27H27N5O6/c1-27(9-11-30(12-10-27)26(37)38)31-14-15(13-28-31)23(34)17-5-6-19-22-16(17)3-2-4-18(22)25(36)32(19)20-7-8-21(33)29-24(20)35/h2-6,13-14,20,23,34H,7-12H2,1H3,(H,37,38)(H,29,33,35)
• InChIKey: WOZBFTQZWRYDBB-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 145.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid (CID 155194855) is 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid is CC1(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)O)CC1.

What is the InChIKey of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?

The InChIKey is WOZBFTQZWRYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-27(9-11-30(12-10-27)26(37)38)31-14-15(13-28-31)23(34)17-5-6-19-22-16(17)3-2-4-18(22)25(36)32(19)20-7-8-21(33)29-24(20)35/h2-6,13-14,20,23,34H,7-12H2,1H3,(H,37,38)(H,29,33,35).

What are the key properties of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid?

4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 155194855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).