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

C25H32Cl2N2O5 — CID 53300228

IUPACethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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)NCCCOC)C2
InChIInChI=1S/C25H32Cl2N2O5/c1-3-34-24(32)25-10-5-4-7-21(25)29(16-17-8-9-19(26)14-20(17)27)23(31)18(15-25)13-22(30)28-11-6-12-33-2/h7-9,14,18H,3-6,10-13,15-16H2,1-2H3,(H,28,30)/t18-,25+/m1/s1
InChIKeyIJHQXIAZSZIWIX-CJAUYULYSA-N
MW511.45 g/mol
LogP4.50
Rot. Bonds10

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

ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53300228) has the molecular formula C25H32Cl2N2O5 and a molecular weight of 511.45 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53300228
Molecular FormulaC25H32Cl2N2O5
Molecular Weight511.45 g/mol
Exact Mass510.17
IUPAC Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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)NCCCOC)C2
InChIInChI=1S/C25H32Cl2N2O5/c1-3-34-24(32)25-10-5-4-7-21(25)29(16-17-8-9-19(26)14-20(17)27)23(31)18(15-25)13-22(30)28-11-6-12-33-2/h7-9,14,18H,3-6,10-13,15-16H2,1-2H3,(H,28,30)/t18-,25+/m1/s1
InChIKeyIJHQXIAZSZIWIX-CJAUYULYSA-N
XLogP4.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53300228) is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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)NCCCOC)C2.
What is the InChIKey of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is IJHQXIAZSZIWIX-CJAUYULYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O5/c1-3-34-24(32)25-10-5-4-7-21(25)29(16-17-8-9-19(26)14-20(17)27)23(31)18(15-25)13-22(30)28-11-6-12-33-2/h7-9,14,18H,3-6,10-13,15-16H2,1-2H3,(H,28,30)/t18-,25+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 511.45 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53300228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).