[6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate

C30H39N3O4 — CID 91370597

About [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate

[6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate (PubChem CID 91370597) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate
• PubChem CID: 91370597
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate
• SMILES: Cc1ccc(-c2c(COC(=O)NC(C)(C)C)c(CC(C)C)nc3ccc(OCCCC(N)=O)cc23)cc1
• InChI: InChI=1S/C30H39N3O4/c1-19(2)16-26-24(18-37-29(35)33-30(4,5)6)28(21-11-9-20(3)10-12-21)23-17-22(13-14-25(23)32-26)36-15-7-8-27(31)34/h9-14,17,19H,7-8,15-16,18H2,1-6H3,(H2,31,34)(H,33,35)
• InChIKey: PVDQNJUHAXXBTH-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate?

The IUPAC name of [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate (CID 91370597) is [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate.

What is the SMILES notation for [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate?

The canonical SMILES for [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate is Cc1ccc(-c2c(COC(=O)NC(C)(C)C)c(CC(C)C)nc3ccc(OCCCC(N)=O)cc23)cc1.

What is the InChIKey of [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate?

The InChIKey is PVDQNJUHAXXBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-19(2)16-26-24(18-37-29(35)33-30(4,5)6)28(21-11-9-20(3)10-12-21)23-17-22(13-14-25(23)32-26)36-15-7-8-27(31)34/h9-14,17,19H,7-8,15-16,18H2,1-6H3,(H2,31,34)(H,33,35).

What are the key properties of [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate?

[6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate has a molecular weight of 505.66 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 91370597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).