2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one

C54H60N6O5 — CID 18353648

IUPAC2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one
SMILESCOc1ccc(/C=C/CN(C/C=C/c2ccc(OC)cc2)CCCNc2cc(=O)c3ccccc3[nH]2)cc1.COc1ccc(/C=C/CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1
InChIInChI=1S/C32H35N3O3.C22H25N3O2/c1-37-27-16-12-25(13-17-27)8-5-21-35(22-6-9-26-14-18-28(38-2)19-15-26)23-7-20-33-32-24-31(36)29-10-3-4-11-30(29)34-32;1-27-18-11-9-17(10-12-18)6-4-13-23-14-5-15-24-22-16-21(26)19-7-2-3-8-20(19)25-22/h3-6,8-19,24H,7,20-23H2,1-2H3,(H2,33,34,36);2-4,6-12,16,23H,5,13-15H2,1H3,(H2,24,25,26)/b8-5+,9-6+;6-4+
InChIKeyJFFWLLJPFRPDGY-DOFUJMAVSA-N
MW873.11 g/mol
LogP9.72
Rot. Bonds22

About 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one

2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one (PubChem CID 18353648) has the molecular formula C54H60N6O5 and a molecular weight of 873.11 g/mol. Its IUPAC name is 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one
PubChem CID18353648
Molecular FormulaC54H60N6O5
Molecular Weight873.11 g/mol
Exact Mass872.46
IUPAC Name2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one
SMILESCOc1ccc(/C=C/CN(C/C=C/c2ccc(OC)cc2)CCCNc2cc(=O)c3ccccc3[nH]2)cc1.COc1ccc(/C=C/CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1
InChIInChI=1S/C32H35N3O3.C22H25N3O2/c1-37-27-16-12-25(13-17-27)8-5-21-35(22-6-9-26-14-18-28(38-2)19-15-26)23-7-20-33-32-24-31(36)29-10-3-4-11-30(29)34-32;1-27-18-11-9-17(10-12-18)6-4-13-23-14-5-15-24-22-16-21(26)19-7-2-3-8-20(19)25-22/h3-6,8-19,24H,7,20-23H2,1-2H3,(H2,33,34,36);2-4,6-12,16,23H,5,13-15H2,1H3,(H2,24,25,26)/b8-5+,9-6+;6-4+
InChIKeyJFFWLLJPFRPDGY-DOFUJMAVSA-N
XLogP9.72
TPSA132.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.11
LogP ≤ 59.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one (CID 18353648) is 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one is COc1ccc(/C=C/CN(C/C=C/c2ccc(OC)cc2)CCCNc2cc(=O)c3ccccc3[nH]2)cc1.COc1ccc(/C=C/CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one?
The InChIKey is JFFWLLJPFRPDGY-DOFUJMAVSA-N. The full InChI is InChI=1S/C32H35N3O3.C22H25N3O2/c1-37-27-16-12-25(13-17-27)8-5-21-35(22-6-9-26-14-18-28(38-2)19-15-26)23-7-20-33-32-24-31(36)29-10-3-4-11-30(29)34-32;1-27-18-11-9-17(10-12-18)6-4-13-23-14-5-15-24-22-16-21(26)19-7-2-3-8-20(19)25-22/h3-6,8-19,24H,7,20-23H2,1-2H3,(H2,33,34,36);2-4,6-12,16,23H,5,13-15H2,1H3,(H2,24,25,26)/b8-5+,9-6+;6-4+.
What are the key properties of 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one?
2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one has a molecular weight of 873.11 g/mol, XLogP of 9.72, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 18353648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).