N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide

C62H72N12O8 — CID 167556956

About N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide

N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 167556956) has the molecular formula C62H72N12O8 and a molecular weight of 1113.33 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 167556956
• Molecular Formula: C62H72N12O8
• Molecular Weight: 1113.33 g/mol
• Exact Mass: 1112.56
• IUPAC Name: N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
• SMILES: CN(C(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1)C(C)(C)C.CN(C(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1)C(C)(C)C
• InChI: InChI=1S/2C31H36N6O4/c2*1-31(2,3)34(4)30(41)35-14-12-21(13-15-35)36-18-19(17-32-36)16-20-8-9-24-27-22(20)6-5-7-23(27)29(40)37(24)25-10-11-26(38)33-28(25)39/h2*5-9,17-18,21,25H,10-16H2,1-4H3,(H,33,38,39)
• InChIKey: DDDRNVUUVPRDEQ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 215.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.33
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide (CID 167556956) is N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide is CN(C(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1)C(C)(C)C.CN(C(=O)N1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1)C(C)(C)C.

What is the InChIKey of N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

The InChIKey is DDDRNVUUVPRDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H36N6O4/c2*1-31(2,3)34(4)30(41)35-14-12-21(13-15-35)36-18-19(17-32-36)16-20-8-9-24-27-22(20)6-5-7-23(27)29(40)37(24)25-10-11-26(38)33-28(25)39/h2*5-9,17-18,21,25H,10-16H2,1-4H3,(H,33,38,39).

What are the key properties of N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 1113.33 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 167556956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).