4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride

C21H25ClN4O5S — CID 87628701

IUPAC4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride
SMILESC#CCN(CCNC)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCCC(=O)O)c3c2c1.Cl
InChIInChI=1S/C21H24N4O5S.ClH/c1-3-10-25(11-9-22-2)31(29,30)15-7-8-17-16(12-15)19-14(5-4-6-18(26)27)13-23-20(19)21(28)24-17;/h1,7-8,12-13,22-23H,4-6,9-11H2,2H3,(H,24,28)(H,26,27);1H
InChIKeyRLPLCUDNBLDOAY-UHFFFAOYSA-N
MW480.97 g/mol
LogP1.68
Rot. Bonds10

About 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride

4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride (PubChem CID 87628701) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride
PubChem CID87628701
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride
SMILESC#CCN(CCNC)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCCC(=O)O)c3c2c1.Cl
InChIInChI=1S/C21H24N4O5S.ClH/c1-3-10-25(11-9-22-2)31(29,30)15-7-8-17-16(12-15)19-14(5-4-6-18(26)27)13-23-20(19)21(28)24-17;/h1,7-8,12-13,22-23H,4-6,9-11H2,2H3,(H,24,28)(H,26,27);1H
InChIKeyRLPLCUDNBLDOAY-UHFFFAOYSA-N
XLogP1.68
TPSA135.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 51.68
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-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
The IUPAC name of 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride (CID 87628701) is 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
The canonical SMILES for 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride is C#CCN(CCNC)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCCC(=O)O)c3c2c1.Cl.
What is the InChIKey of 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
The InChIKey is RLPLCUDNBLDOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S.ClH/c1-3-10-25(11-9-22-2)31(29,30)15-7-8-17-16(12-15)19-14(5-4-6-18(26)27)13-23-20(19)21(28)24-17;/h1,7-8,12-13,22-23H,4-6,9-11H2,2H3,(H,24,28)(H,26,27);1H.
What are the key properties of 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride?
4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride has a molecular weight of 480.97 g/mol, XLogP of 1.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-(methylamino)ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 87628701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).