N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide

C25H30N4O5S — CID 118279531

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide (PubChem CID 118279531) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide
• PubChem CID: 118279531
• Molecular Formula: C25H30N4O5S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide
• SMILES: CN(C(=O)COc1ccnc2ccc(NS(C)(=O)=O)cc12)[C@H](CN1CC[C@H](O)C1)c1ccccc1
• InChI: InChI=1S/C25H30N4O5S/c1-28(23(18-6-4-3-5-7-18)16-29-13-11-20(30)15-29)25(31)17-34-24-10-12-26-22-9-8-19(14-21(22)24)27-35(2,32)33/h3-10,12,14,20,23,27,30H,11,13,15-17H2,1-2H3/t20-,23+/m0/s1
• InChIKey: QOJTWYNPPVVSTJ-NZQKXSOJSA-N
• XLogP: 2.25
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide?

The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide (CID 118279531) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide.

What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide?

The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide is CN(C(=O)COc1ccnc2ccc(NS(C)(=O)=O)cc12)[C@H](CN1CC[C@H](O)C1)c1ccccc1.

What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide?

The InChIKey is QOJTWYNPPVVSTJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-28(23(18-6-4-3-5-7-18)16-29-13-11-20(30)15-29)25(31)17-34-24-10-12-26-22-9-8-19(14-21(22)24)27-35(2,32)33/h3-10,12,14,20,23,27,30H,11,13,15-17H2,1-2H3/t20-,23+/m0/s1.

What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide?

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide has a molecular weight of 498.61 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide is sourced from PubChem (CID 118279531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).