2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone

C27H26N2O2 — CID 89337182

IUPAC2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone
SMILESCNc1ccc(/C=C/[C@@H]2C=Cc3ccccc3N2CC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C27H26N2O2/c1-28-23-15-12-22(27(18-23)31-2)14-17-24-16-13-20-8-6-7-11-25(20)29(24)19-26(30)21-9-4-3-5-10-21/h3-18,24,28H,19H2,1-2H3/b17-14+/t24-/m0/s1
InChIKeyAUIXVPPSPCYYTQ-DTKKNGCVSA-N
MW410.52 g/mol
LogP5.53
Rot. Bonds7

About 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone

2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone (PubChem CID 89337182) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone
PubChem CID89337182
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone
SMILESCNc1ccc(/C=C/[C@@H]2C=Cc3ccccc3N2CC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C27H26N2O2/c1-28-23-15-12-22(27(18-23)31-2)14-17-24-16-13-20-8-6-7-11-25(20)29(24)19-26(30)21-9-4-3-5-10-21/h3-18,24,28H,19H2,1-2H3/b17-14+/t24-/m0/s1
InChIKeyAUIXVPPSPCYYTQ-DTKKNGCVSA-N
XLogP5.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone (CID 89337182) is 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone is CNc1ccc(/C=C/[C@@H]2C=Cc3ccccc3N2CC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone?
The InChIKey is AUIXVPPSPCYYTQ-DTKKNGCVSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-28-23-15-12-22(27(18-23)31-2)14-17-24-16-13-20-8-6-7-11-25(20)29(24)19-26(30)21-9-4-3-5-10-21/h3-18,24,28H,19H2,1-2H3/b17-14+/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone?
2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone has a molecular weight of 410.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(E)-2-[2-methoxy-4-(methylamino)phenyl]ethenyl]-2H-quinolin-1-yl]-1-phenylethanone is sourced from PubChem (CID 89337182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).