4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid

C26H32N4O4 — CID 122193524

IUPAC4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid
SMILESCCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(OC)cc34)cc2)CC1
InChIInChI=1S/C26H32N4O4/c1-3-29-12-14-30(15-13-29)11-4-16-34-20-7-5-19(6-8-20)28-25-22-17-21(33-2)9-10-24(22)27-18-23(25)26(31)32/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyARTFDNBCARRITC-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.09
Rot. Bonds10

About 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid

4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid (PubChem CID 122193524) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid
PubChem CID122193524
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid
SMILESCCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(OC)cc34)cc2)CC1
InChIInChI=1S/C26H32N4O4/c1-3-29-12-14-30(15-13-29)11-4-16-34-20-7-5-19(6-8-20)28-25-22-17-21(33-2)9-10-24(22)27-18-23(25)26(31)32/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyARTFDNBCARRITC-UHFFFAOYSA-N
XLogP4.09
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid (CID 122193524) is 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid is CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(OC)cc34)cc2)CC1.
What is the InChIKey of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid?
The InChIKey is ARTFDNBCARRITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-29-12-14-30(15-13-29)11-4-16-34-20-7-5-19(6-8-20)28-25-22-17-21(33-2)9-10-24(22)27-18-23(25)26(31)32/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid?
4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 122193524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).