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

C25H30N4O5S — CID 118279531

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide
SMILESCN(C(=O)COc1ccnc2ccc(NS(C)(=O)=O)cc12)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=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
InChIKeyQOJTWYNPPVVSTJ-NZQKXSOJSA-N
MW498.61 g/mol
LogP2.25
Rot. Bonds9

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 NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide
PubChem CID118279531
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide
SMILESCN(C(=O)COc1ccnc2ccc(NS(C)(=O)=O)cc12)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=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
InChIKeyQOJTWYNPPVVSTJ-NZQKXSOJSA-N
XLogP2.25
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).