2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

C30H41BrN4O4 — CID 67139736

About 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (PubChem CID 67139736) has the molecular formula C30H41BrN4O4 and a molecular weight of 601.59 g/mol. Its IUPAC name is 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

Molecular Properties

• Compound Name: 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
• PubChem CID: 67139736
• Molecular Formula: C30H41BrN4O4
• Molecular Weight: 601.59 g/mol
• Exact Mass: 600.23
• IUPAC Name: 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H40N4O4.BrH/c1-7-38-26-15-21-17-34(29(31)22(21)12-20(26)16-27(36)32-5)18-25(35)19-13-23(30(2,3)4)28(37-6)24(14-19)33-10-8-9-11-33;/h12-15,31H,7-11,16-18H2,1-6H3,(H,32,36);1H/b31-29-
• InChIKey: ATKHIFNKSLQLIS-QIXZSFSWSA-N
• XLogP: 4.88
• TPSA: 94.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The IUPAC name of 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (CID 67139736) is 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

What is the SMILES notation for 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The canonical SMILES for 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCCC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The InChIKey is ATKHIFNKSLQLIS-QIXZSFSWSA-N. The full InChI is InChI=1S/C30H40N4O4.BrH/c1-7-38-26-15-21-17-34(29(31)22(21)12-20(26)16-27(36)32-5)18-25(35)19-13-23(30(2,3)4)28(37-6)24(14-19)33-10-8-9-11-33;/h12-15,31H,7-11,16-18H2,1-6H3,(H,32,36);1H/b31-29-;.

What are the key properties of 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide has a molecular weight of 601.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is sourced from PubChem (CID 67139736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).