tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate

C37H48N6O5S — CID 170639065

About tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate (PubChem CID 170639065) has the molecular formula C37H48N6O5S and a molecular weight of 688.89 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate
• PubChem CID: 170639065
• Molecular Formula: C37H48N6O5S
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.34
• IUPAC Name: tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Sc2cccc(CN3CC4(CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C3)c2)CC1
• InChI: InChI=1S/C37H48N6O5S/c1-36(2,3)48-35(47)38-27-11-15-42(16-12-27)49-29-6-4-5-25(19-29)21-40-23-37(24-40)13-17-41(18-14-37)28-7-8-30-26(20-28)22-43(34(30)46)31-9-10-32(44)39-33(31)45/h4-8,19-20,27,31H,9-18,21-24H2,1-3H3,(H,38,47)(H,39,44,45)
• InChIKey: OAZYNCQUCYRSCA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate (CID 170639065) is tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Sc2cccc(CN3CC4(CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C3)c2)CC1.

What is the InChIKey of tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate?

The InChIKey is OAZYNCQUCYRSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O5S/c1-36(2,3)48-35(47)38-27-11-15-42(16-12-27)49-29-6-4-5-25(19-29)21-40-23-37(24-40)13-17-41(18-14-37)28-7-8-30-26(20-28)22-43(34(30)46)31-9-10-32(44)39-33(31)45/h4-8,19-20,27,31H,9-18,21-24H2,1-3H3,(H,38,47)(H,39,44,45).

What are the key properties of tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate has a molecular weight of 688.89 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170639065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).