tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate

C38H49ClN4O6S — CID 166554881

About tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate

tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate (PubChem CID 166554881) has the molecular formula C38H49ClN4O6S and a molecular weight of 725.35 g/mol. Its IUPAC name is tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate
• PubChem CID: 166554881
• Molecular Formula: C38H49ClN4O6S
• Molecular Weight: 725.35 g/mol
• Exact Mass: 724.31
• IUPAC Name: tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(C(=O)CCCCCCCCNC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H49ClN4O6S/c1-25-21-26(39)22-30(29-14-18-40-31-23-28(50-36(29)31)24-43-33(45)12-13-34(43)46)35(25)48-27-15-19-42(20-16-27)32(44)11-9-7-5-6-8-10-17-41-37(47)49-38(2,3)4/h14,18,21-23,27H,5-13,15-17,19-20,24H2,1-4H3,(H,41,47)
• InChIKey: GZNZALBGGWKTCY-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.35
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate?

The IUPAC name of tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate (CID 166554881) is tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate.

What is the SMILES notation for tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate?

The canonical SMILES for tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(C(=O)CCCCCCCCNC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate?

The InChIKey is GZNZALBGGWKTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN4O6S/c1-25-21-26(39)22-30(29-14-18-40-31-23-28(50-36(29)31)24-43-33(45)12-13-34(43)46)35(25)48-27-15-19-42(20-16-27)32(44)11-9-7-5-6-8-10-17-41-37(47)49-38(2,3)4/h14,18,21-23,27H,5-13,15-17,19-20,24H2,1-4H3,(H,41,47).

What are the key properties of tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate?

tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate has a molecular weight of 725.35 g/mol, XLogP of 8.20, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]-9-oxononyl]carbamate is sourced from PubChem (CID 166554881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).