sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride

C31H39ClN3NaO8S — CID 173202079

IUPACsodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride
SMILESCN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)OCCCc1ccc2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1.[H-].[Na+]
InChIInChI=1S/C31H38ClN3O8S.Na.H/c1-35(16-18-44(40,41)42)28(36)8-4-2-3-5-9-29(37)43-17-6-7-22-12-15-27-25(19-22)30(38)26(21-33-27)31(39)34-20-23-10-13-24(32)14-11-23;;/h10-15,19,21H,2-9,16-18,20H2,1H3,(H,33,38)(H,34,39)(H,40,41,42);;/q;+1;-1
InChIKeyHVAUKFSOXISJJW-UHFFFAOYSA-N
MW672.18 g/mol
LogP1.39
Rot. Bonds17

About sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride

sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride (PubChem CID 173202079) has the molecular formula C31H39ClN3NaO8S and a molecular weight of 672.18 g/mol. Its IUPAC name is sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride
PubChem CID173202079
Molecular FormulaC31H39ClN3NaO8S
Molecular Weight672.18 g/mol
Exact Mass671.20
IUPAC Namesodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride
SMILESCN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)OCCCc1ccc2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1.[H-].[Na+]
InChIInChI=1S/C31H38ClN3O8S.Na.H/c1-35(16-18-44(40,41)42)28(36)8-4-2-3-5-9-29(37)43-17-6-7-22-12-15-27-25(19-22)30(38)26(21-33-27)31(39)34-20-23-10-13-24(32)14-11-23;;/h10-15,19,21H,2-9,16-18,20H2,1H3,(H,33,38)(H,34,39)(H,40,41,42);;/q;+1;-1
InChIKeyHVAUKFSOXISJJW-UHFFFAOYSA-N
XLogP1.39
TPSA162.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.18
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-(2-hydroxyethoxy)-4-oxo-1H-quinoline-3-carboxamide
CID 18698657
7-chloro-N-[[4-(methylaminomethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 18473034
6-chloro-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18473143
6-bromo-N-[(4-chlorophenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide
CID 20583233
7-chloro-4-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-3-carboxamide
CID 39042088
N-[(4-chlorophenyl)methyl]-6-methoxy-1H-indole-3-carboxamide
CID 113206537
5-chloro-N-[(4-methoxyphenyl)methyl]-1H-indole-3-carboxamide
CID 113205803
N-[(4-chlorophenyl)methyl]-6,8-difluoro-7-(2-methoxyethylamino)-4-oxo-1H-quinoline-3-carboxamide
CID 18698646
N-[(4-chlorophenyl)methyl]-6,8-difluoro-4-oxo-7-propan-2-yloxy-1H-quinoline-3-carboxamide
CID 18698574
N-[(4-chlorophenyl)methyl]-8-fluoro-6-[[2-hydroxypropyl(methyl)amino]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59113281
N-benzyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 18473067
N-[(4-chlorophenyl)methyl]-6-fluoro-7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxamide
CID 10363006

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride?
The IUPAC name of sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride (CID 173202079) is sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride.
What is the SMILES notation for sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride?
The canonical SMILES for sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride is CN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)OCCCc1ccc2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1.[H-].[Na+].
What is the InChIKey of sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride?
The InChIKey is HVAUKFSOXISJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O8S.Na.H/c1-35(16-18-44(40,41)42)28(36)8-4-2-3-5-9-29(37)43-17-6-7-22-12-15-27-25(19-22)30(38)26(21-33-27)31(39)34-20-23-10-13-24(32)14-11-23;;/h10-15,19,21H,2-9,16-18,20H2,1H3,(H,33,38)(H,34,39)(H,40,41,42);;/q;+1;-1.
What are the key properties of sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride?
sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride has a molecular weight of 672.18 g/mol, XLogP of 1.39, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[8-[3-[3-[(4-chlorophenyl)methylcarbamoyl]-4-oxo-1H-quinolin-6-yl]propoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid;hydride is sourced from PubChem (CID 173202079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).