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

C28H38Cl2N2O5 — CID 53300245

IUPACethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C28H38Cl2N2O5/c1-3-5-14-36-15-8-13-31-25(33)16-21-18-28(27(35)37-4-2)12-7-6-9-24(28)32(26(21)34)19-20-10-11-22(29)17-23(20)30/h9-11,17,21H,3-8,12-16,18-19H2,1-2H3,(H,31,33)/t21-,28+/m1/s1
InChIKeyGLTFEJSHGORTJP-PIKZIKFNSA-N
MW553.53 g/mol
LogP5.67
Rot. Bonds13

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

ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53300245) has the molecular formula C28H38Cl2N2O5 and a molecular weight of 553.53 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-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-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53300245
Molecular FormulaC28H38Cl2N2O5
Molecular Weight553.53 g/mol
Exact Mass552.22
IUPAC Nameethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C28H38Cl2N2O5/c1-3-5-14-36-15-8-13-31-25(33)16-21-18-28(27(35)37-4-2)12-7-6-9-24(28)32(26(21)34)19-20-10-11-22(29)17-23(20)30/h9-11,17,21H,3-8,12-16,18-19H2,1-2H3,(H,31,33)/t21-,28+/m1/s1
InChIKeyGLTFEJSHGORTJP-PIKZIKFNSA-N
XLogP5.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.67
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)-3-[2-(3-butoxypropylamino)-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-(3-butoxypropylamino)-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-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53300245) is ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-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-(3-butoxypropylamino)-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-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is GLTFEJSHGORTJP-PIKZIKFNSA-N. The full InChI is InChI=1S/C28H38Cl2N2O5/c1-3-5-14-36-15-8-13-31-25(33)16-21-18-28(27(35)37-4-2)12-7-6-9-24(28)32(26(21)34)19-20-10-11-22(29)17-23(20)30/h9-11,17,21H,3-8,12-16,18-19H2,1-2H3,(H,31,33)/t21-,28+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 553.53 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53300245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).