tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C55H58N10O10 — CID 167570211

About tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167570211) has the molecular formula C55H58N10O10 and a molecular weight of 1019.13 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 167570211
• Molecular Formula: C55H58N10O10
• Molecular Weight: 1019.13 g/mol
• Exact Mass: 1018.43
• IUPAC Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(N2C(=O)c3cccc4c(C(O)c5cnn(C6CCNCC6)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C30H33N5O6.C25H25N5O4/c1-30(2,3)41-29(40)33-13-11-18(12-14-33)34-16-17(15-31-34)26(37)20-7-8-22-25-19(20)5-4-6-21(25)28(39)35(22)23-9-10-24(36)32-27(23)38;31-21-7-6-20(24(33)28-21)30-19-5-4-17(16-2-1-3-18(22(16)19)25(30)34)23(32)14-12-27-29(13-14)15-8-10-26-11-9-15/h4-8,15-16,18,23,26,37H,9-14H2,1-3H3,(H,32,36,38);1-5,12-13,15,20,23,26,32H,6-11H2,(H,28,31,33)
• InChIKey: FUMUHFCNSGNELY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 250.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.13
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 167570211) is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(N2C(=O)c3cccc4c(C(O)c5cnn(C6CCNCC6)c5)ccc2c34)C(=O)N1.

What is the InChIKey of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is FUMUHFCNSGNELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6.C25H25N5O4/c1-30(2,3)41-29(40)33-13-11-18(12-14-33)34-16-17(15-31-34)26(37)20-7-8-22-25-19(20)5-4-6-21(25)28(39)35(22)23-9-10-24(36)32-27(23)38;31-21-7-6-20(24(33)28-21)30-19-5-4-17(16-2-1-3-18(22(16)19)25(30)34)23(32)14-12-27-29(13-14)15-8-10-26-11-9-15/h4-8,15-16,18,23,26,37H,9-14H2,1-3H3,(H,32,36,38);1-5,12-13,15,20,23,26,32H,6-11H2,(H,28,31,33).

What are the key properties of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 1019.13 g/mol, XLogP of 5.26, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[hydroxy-(1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167570211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).