tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C34H45N7O6 — CID 174336125

About tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 174336125) has the molecular formula C34H45N7O6 and a molecular weight of 647.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 174336125
• Molecular Formula: C34H45N7O6
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.34
• IUPAC Name: tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4)C5=O)cn3)CC2)CC1
• InChI: InChI=1S/C34H45N7O6/c1-34(2,3)47-33(46)39-13-9-22(10-14-39)17-29(43)38-15-11-24(12-16-38)40-21-23(19-37-40)18-35-27-6-4-5-26-30(27)32(45)41(31(26)44)25-7-8-28(42)36-20-25/h4-6,19,21-22,24-25,35H,7-18,20H2,1-3H3,(H,36,42)
• InChIKey: JNQLGINNFCIMRA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 146.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 174336125) is tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4)C5=O)cn3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is JNQLGINNFCIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O6/c1-34(2,3)47-33(46)39-13-9-22(10-14-39)17-29(43)38-15-11-24(12-16-38)40-21-23(19-37-40)18-35-27-6-4-5-26-30(27)32(45)41(31(26)44)25-7-8-28(42)36-20-25/h4-6,19,21-22,24-25,35H,7-18,20H2,1-3H3,(H,36,42).

What are the key properties of tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 647.78 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 174336125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).