3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid

C21H21N3O5S — CID 130182397

IUPAC3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid
SMILESCOc1ccc(N2CCN(C(=O)c3c[nH]c4ccc(S(=O)O)cc4c3=O)CC2)cc1
InChIInChI=1S/C21H21N3O5S/c1-29-15-4-2-14(3-5-15)23-8-10-24(11-9-23)21(26)18-13-22-19-7-6-16(30(27)28)12-17(19)20(18)25/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,27,28)
InChIKeyOAHWWGJVQXXQDE-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.08
Rot. Bonds4

About 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid

3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid (PubChem CID 130182397) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid
PubChem CID130182397
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid
SMILESCOc1ccc(N2CCN(C(=O)c3c[nH]c4ccc(S(=O)O)cc4c3=O)CC2)cc1
InChIInChI=1S/C21H21N3O5S/c1-29-15-4-2-14(3-5-15)23-8-10-24(11-9-23)21(26)18-13-22-19-7-6-16(30(27)28)12-17(19)20(18)25/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,27,28)
InChIKeyOAHWWGJVQXXQDE-UHFFFAOYSA-N
XLogP2.08
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-1H-indol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113206035
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1H-quinolin-4-one
CID 15675285
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 2102546
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyridin-4-one
CID 110856456
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxy-1H-quinolin-4-one
CID 91638334
6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147289
(6-methoxy-1H-indol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 113206568
methyl 2-methyl-2-[4-(6-methyl-4-oxo-1H-quinoline-3-carbonyl)piperazin-1-yl]propanoate
CID 167782706
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211150

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid (CID 130182397) is 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid is COc1ccc(N2CCN(C(=O)c3c[nH]c4ccc(S(=O)O)cc4c3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid?
The InChIKey is OAHWWGJVQXXQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-29-15-4-2-14(3-5-15)23-8-10-24(11-9-23)21(26)18-13-22-19-7-6-16(30(27)28)12-17(19)20(18)25/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,27,28).
What are the key properties of 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid?
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid has a molecular weight of 427.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1H-quinoline-6-sulfinic acid is sourced from PubChem (CID 130182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).