4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

C21H22N4O5S — CID 87717304

IUPAC4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESC#CCN([C@@H](C)C1CCCN1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1
InChIInChI=1S/C21H22N4O5S/c1-3-9-25(12(2)16-5-4-8-22-16)31(29,30)13-6-7-17-14(10-13)18-15(21(27)28)11-23-19(18)20(26)24-17/h1,6-7,10-12,16,22-23H,4-5,8-9H2,2H3,(H,24,26)(H,27,28)/t12-,16?/m0/s1
InChIKeyUFPBGORZMZSCSK-HKALDPMFSA-N
MW442.50 g/mol
LogP1.47
Rot. Bonds6

About 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (PubChem CID 87717304) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
PubChem CID87717304
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESC#CCN([C@@H](C)C1CCCN1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1
InChIInChI=1S/C21H22N4O5S/c1-3-9-25(12(2)16-5-4-8-22-16)31(29,30)13-6-7-17-14(10-13)18-15(21(27)28)11-23-19(18)20(26)24-17/h1,6-7,10-12,16,22-23H,4-5,8-9H2,2H3,(H,24,26)(H,27,28)/t12-,16?/m0/s1
InChIKeyUFPBGORZMZSCSK-HKALDPMFSA-N
XLogP1.47
TPSA135.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The IUPAC name of 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (CID 87717304) is 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.
What is the SMILES notation for 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The canonical SMILES for 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is C#CCN([C@@H](C)C1CCCN1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1.
What is the InChIKey of 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The InChIKey is UFPBGORZMZSCSK-HKALDPMFSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-9-25(12(2)16-5-4-8-22-16)31(29,30)13-6-7-17-14(10-13)18-15(21(27)28)11-23-19(18)20(26)24-17/h1,6-7,10-12,16,22-23H,4-5,8-9H2,2H3,(H,24,26)(H,27,28)/t12-,16?/m0/s1.
What are the key properties of 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-[prop-2-ynyl-[(1S)-1-pyrrolidin-2-ylethyl]sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is sourced from PubChem (CID 87717304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).