tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate

C28H39ClN4O4 — CID 178085203

About tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate

tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate (PubChem CID 178085203) has the molecular formula C28H39ClN4O4 and a molecular weight of 531.10 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
• PubChem CID: 178085203
• Molecular Formula: C28H39ClN4O4
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.27
• IUPAC Name: tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
• SMILES: CCCCC(=O)Nc1c(Cl)nc2ccccc2c1NCC12CCC(CNC(=O)OC(C)(C)C)(CC1)OC2
• InChI: InChI=1S/C28H39ClN4O4/c1-5-6-11-21(34)33-23-22(19-9-7-8-10-20(19)32-24(23)29)30-16-27-12-14-28(15-13-27,36-18-27)17-31-25(35)37-26(2,3)4/h7-10H,5-6,11-18H2,1-4H3,(H,30,32)(H,31,35)(H,33,34)
• InChIKey: WCRBROPNDLWMJO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate (CID 178085203) is tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate is CCCCC(=O)Nc1c(Cl)nc2ccccc2c1NCC12CCC(CNC(=O)OC(C)(C)C)(CC1)OC2.

What is the InChIKey of tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?

The InChIKey is WCRBROPNDLWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O4/c1-5-6-11-21(34)33-23-22(19-9-7-8-10-20(19)32-24(23)29)30-16-27-12-14-28(15-13-27,36-18-27)17-31-25(35)37-26(2,3)4/h7-10H,5-6,11-18H2,1-4H3,(H,30,32)(H,31,35)(H,33,34).

What are the key properties of tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate?

tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate has a molecular weight of 531.10 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[2-chloro-3-(pentanoylamino)quinolin-4-yl]amino]methyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate is sourced from PubChem (CID 178085203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).