ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C28H30Cl2N2O4 — CID 53300239

IUPACethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCc1ccccc1)C2
InChIInChI=1S/C28H30Cl2N2O4/c1-2-36-27(35)28-13-7-6-10-24(28)32(18-20-11-12-22(29)15-23(20)30)26(34)21(16-28)14-25(33)31-17-19-8-4-3-5-9-19/h3-5,8-12,15,21H,2,6-7,13-14,16-18H2,1H3,(H,31,33)/t21-,28+/m1/s1
InChIKeySDLFWAYMNMLTHV-PIKZIKFNSA-N
MW529.46 g/mol
LogP5.67
Rot. Bonds8

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

ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53300239) has the molecular formula C28H30Cl2N2O4 and a molecular weight of 529.46 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53300239
Molecular FormulaC28H30Cl2N2O4
Molecular Weight529.46 g/mol
Exact Mass528.16
IUPAC Nameethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCc1ccccc1)C2
InChIInChI=1S/C28H30Cl2N2O4/c1-2-36-27(35)28-13-7-6-10-24(28)32(18-20-11-12-22(29)15-23(20)30)26(34)21(16-28)14-25(33)31-17-19-8-4-3-5-9-19/h3-5,8-12,15,21H,2,6-7,13-14,16-18H2,1H3,(H,31,33)/t21-,28+/m1/s1
InChIKeySDLFWAYMNMLTHV-PIKZIKFNSA-N
XLogP5.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53300239) is ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCc1ccccc1)C2.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is SDLFWAYMNMLTHV-PIKZIKFNSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4/c1-2-36-27(35)28-13-7-6-10-24(28)32(18-20-11-12-22(29)15-23(20)30)26(34)21(16-28)14-25(33)31-17-19-8-4-3-5-9-19/h3-5,8-12,15,21H,2,6-7,13-14,16-18H2,1H3,(H,31,33)/t21-,28+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 529.46 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53300239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).