ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate

C25H26N4O3 — CID 147522895

IUPACethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(-c3ccc(OC)cc3)cc2c1NCCCn1ccnc1
InChIInChI=1S/C25H26N4O3/c1-3-32-25(30)22-16-28-23-10-7-19(18-5-8-20(31-2)9-6-18)15-21(23)24(22)27-11-4-13-29-14-12-26-17-29/h5-10,12,14-17H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyFLMZMOUBXBOREE-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.79
Rot. Bonds9

About ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate

ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate (PubChem CID 147522895) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate
PubChem CID147522895
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Nameethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(-c3ccc(OC)cc3)cc2c1NCCCn1ccnc1
InChIInChI=1S/C25H26N4O3/c1-3-32-25(30)22-16-28-23-10-7-19(18-5-8-20(31-2)9-6-18)15-21(23)24(22)27-11-4-13-29-14-12-26-17-29/h5-10,12,14-17H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyFLMZMOUBXBOREE-UHFFFAOYSA-N
XLogP4.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
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 ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate (CID 147522895) is ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(-c3ccc(OC)cc3)cc2c1NCCCn1ccnc1.
What is the InChIKey of ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate?
The InChIKey is FLMZMOUBXBOREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-32-25(30)22-16-28-23-10-7-19(18-5-8-20(31-2)9-6-18)15-21(23)24(22)27-11-4-13-29-14-12-26-17-29/h5-10,12,14-17H,3-4,11,13H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate?
ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-imidazol-1-ylpropylamino)-6-(4-methoxyphenyl)quinoline-3-carboxylate is sourced from PubChem (CID 147522895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).