N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide

C25H31N5O5S — CID 140764137

IUPACN-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide
SMILESCC(=O)NOc1ccc(S(=O)(=O)N(C)C)c2nc([C@H](CN3CC[C@H](O)C3)c3cccc(N)c3)ccc12
InChIInChI=1S/C25H31N5O5S/c1-16(31)28-35-23-9-10-24(36(33,34)29(2)3)25-20(23)7-8-22(27-25)21(15-30-12-11-19(32)14-30)17-5-4-6-18(26)13-17/h4-10,13,19,21,32H,11-12,14-15,26H2,1-3H3,(H,28,31)/t19-,21+/m0/s1
InChIKeyVQLXOVPMQUZUHO-PZJWPPBQSA-N
MW513.62 g/mol
LogP1.70
Rot. Bonds8

About N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide

N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide (PubChem CID 140764137) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide
PubChem CID140764137
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC NameN-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide
SMILESCC(=O)NOc1ccc(S(=O)(=O)N(C)C)c2nc([C@H](CN3CC[C@H](O)C3)c3cccc(N)c3)ccc12
InChIInChI=1S/C25H31N5O5S/c1-16(31)28-35-23-9-10-24(36(33,34)29(2)3)25-20(23)7-8-22(27-25)21(15-30-12-11-19(32)14-30)17-5-4-6-18(26)13-17/h4-10,13,19,21,32H,11-12,14-15,26H2,1-3H3,(H,28,31)/t19-,21+/m0/s1
InChIKeyVQLXOVPMQUZUHO-PZJWPPBQSA-N
XLogP1.70
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide?
The IUPAC name of N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide (CID 140764137) is N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide.
What is the SMILES notation for N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide?
The canonical SMILES for N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide is CC(=O)NOc1ccc(S(=O)(=O)N(C)C)c2nc([C@H](CN3CC[C@H](O)C3)c3cccc(N)c3)ccc12.
What is the InChIKey of N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide?
The InChIKey is VQLXOVPMQUZUHO-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-16(31)28-35-23-9-10-24(36(33,34)29(2)3)25-20(23)7-8-22(27-25)21(15-30-12-11-19(32)14-30)17-5-4-6-18(26)13-17/h4-10,13,19,21,32H,11-12,14-15,26H2,1-3H3,(H,28,31)/t19-,21+/m0/s1.
What are the key properties of N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide?
N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide has a molecular weight of 513.62 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(3-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-8-(dimethylsulfamoyl)quinolin-5-yl]oxyacetamide is sourced from PubChem (CID 140764137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).