ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C36H36N2O4 — CID 53300254

IUPACethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2
InChIInChI=1S/C36H36N2O4/c1-2-42-35(41)36-20-8-7-19-32(36)38(24-28-16-10-14-26-12-4-6-18-31(26)28)34(40)29(22-36)21-33(39)37-23-27-15-9-13-25-11-3-5-17-30(25)27/h3-6,9-19,29H,2,7-8,20-24H2,1H3,(H,37,39)/t29-,36+/m1/s1
InChIKeyCXLYAUTZYIVRFD-ZADIWHOSSA-N
MW560.69 g/mol
LogP6.67
Rot. Bonds8

About ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53300254) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53300254
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Nameethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2
InChIInChI=1S/C36H36N2O4/c1-2-42-35(41)36-20-8-7-19-32(36)38(24-28-16-10-14-26-12-4-6-18-31(26)28)34(40)29(22-36)21-33(39)37-23-27-15-9-13-25-11-3-5-17-30(25)27/h3-6,9-19,29H,2,7-8,20-24H2,1H3,(H,37,39)/t29-,36+/m1/s1
InChIKeyCXLYAUTZYIVRFD-ZADIWHOSSA-N
XLogP6.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate 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 ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53300254) is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2.
What is the InChIKey of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is CXLYAUTZYIVRFD-ZADIWHOSSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-2-42-35(41)36-20-8-7-19-32(36)38(24-28-16-10-14-26-12-4-6-18-31(26)28)34(40)29(22-36)21-33(39)37-23-27-15-9-13-25-11-3-5-17-30(25)27/h3-6,9-19,29H,2,7-8,20-24H2,1H3,(H,37,39)/t29-,36+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53300254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).