[2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane

C35H55N3O6 — CID 143403900

About [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane

[2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane (PubChem CID 143403900) has the molecular formula C35H55N3O6 and a molecular weight of 613.84 g/mol. Its IUPAC name is [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane.

Molecular Properties

• Compound Name: [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane
• PubChem CID: 143403900
• Molecular Formula: C35H55N3O6
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.41
• IUPAC Name: [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane
• SMILES: CC.CCOC.Cc1cc(CCCC(C)(C)COC(=O)NC(C(=O)N2CCCC2C=O)C2CCCC2)cc2c(=O)[nH]ccc12
• InChI: InChI=1S/C30H41N3O5.C3H8O.C2H6/c1-20-16-21(17-25-24(20)12-14-31-27(25)35)8-6-13-30(2,3)19-38-29(37)32-26(22-9-4-5-10-22)28(36)33-15-7-11-23(33)18-34;1-3-4-2;1-2/h12,14,16-18,22-23,26H,4-11,13,15,19H2,1-3H3,(H,31,35)(H,32,37);3H2,1-2H3;1-2H3
• InChIKey: IVLHKFNLQQUQEL-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane?

The IUPAC name of [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane (CID 143403900) is [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane.

What is the SMILES notation for [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane?

The canonical SMILES for [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane is CC.CCOC.Cc1cc(CCCC(C)(C)COC(=O)NC(C(=O)N2CCCC2C=O)C2CCCC2)cc2c(=O)[nH]ccc12.

What is the InChIKey of [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane?

The InChIKey is IVLHKFNLQQUQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5.C3H8O.C2H6/c1-20-16-21(17-25-24(20)12-14-31-27(25)35)8-6-13-30(2,3)19-38-29(37)32-26(22-9-4-5-10-22)28(36)33-15-7-11-23(33)18-34;1-3-4-2;1-2/h12,14,16-18,22-23,26H,4-11,13,15,19H2,1-3H3,(H,31,35)(H,32,37);3H2,1-2H3;1-2H3.

What are the key properties of [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane?

[2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane has a molecular weight of 613.84 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentyl] N-[1-cyclopentyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;methoxyethane is sourced from PubChem (CID 143403900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).