tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate

C27H41N5O5 — CID 70695733

About tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 70695733) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 70695733
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41N5O5/c1-20-23(21-8-6-7-9-22(21)30-24(20)32-14-12-31(5)13-15-32)25(33)28-10-16-35-18-19-36-17-11-29-26(34)37-27(2,3)4/h6-9H,10-19H2,1-5H3,(H,28,33)(H,29,34)
• InChIKey: NCRXNBZLAOHEGG-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 70695733) is tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is NCRXNBZLAOHEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-20-23(21-8-6-7-9-22(21)30-24(20)32-14-12-31(5)13-15-32)25(33)28-10-16-35-18-19-36-17-11-29-26(34)37-27(2,3)4/h6-9H,10-19H2,1-5H3,(H,28,33)(H,29,34).

What are the key properties of tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 515.66 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 70695733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).