methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate

C28H30N2O3 — CID 143684123

IUPACmethyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate
SMILESCOC(=O)Cc1cccc(NCc2cccc3c2N(Cc2ccccc2)CCC3)ccoc1
InChIInChI=1S/C28H30N2O3/c1-32-27(31)18-23-10-5-14-26(15-17-33-21-23)29-19-25-12-6-11-24-13-7-16-30(28(24)25)20-22-8-3-2-4-9-22/h2-6,8-12,14-15,17,21,29H,7,13,16,18-20H2,1H3/b10-5-,17-15-,23-21+,26-14+
InChIKeyLEXIKMSUCIVLKO-GRHJXRTQSA-N
MW442.56 g/mol
LogP5.68
Rot. Bonds7

About methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate

methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate (PubChem CID 143684123) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate
PubChem CID143684123
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Namemethyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate
SMILESCOC(=O)Cc1cccc(NCc2cccc3c2N(Cc2ccccc2)CCC3)ccoc1
InChIInChI=1S/C28H30N2O3/c1-32-27(31)18-23-10-5-14-26(15-17-33-21-23)29-19-25-12-6-11-24-13-7-16-30(28(24)25)20-22-8-3-2-4-9-22/h2-6,8-12,14-15,17,21,29H,7,13,16,18-20H2,1H3/b10-5-,17-15-,23-21+,26-14+
InChIKeyLEXIKMSUCIVLKO-GRHJXRTQSA-N
XLogP5.68
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate?
The IUPAC name of methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate (CID 143684123) is methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate?
The canonical SMILES for methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate is COC(=O)Cc1cccc(NCc2cccc3c2N(Cc2ccccc2)CCC3)ccoc1.
What is the InChIKey of methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate?
The InChIKey is LEXIKMSUCIVLKO-GRHJXRTQSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-32-27(31)18-23-10-5-14-26(15-17-33-21-23)29-19-25-12-6-11-24-13-7-16-30(28(24)25)20-22-8-3-2-4-9-22/h2-6,8-12,14-15,17,21,29H,7,13,16,18-20H2,1H3/b10-5-,17-15-,23-21+,26-14+.
What are the key properties of methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate?
methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate has a molecular weight of 442.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methylamino]oxonin-3-yl]acetate is sourced from PubChem (CID 143684123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).