2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate

C24H25Cl3N2O4 — CID 71176169

IUPAC2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
SMILESCOCCOC(=O)N[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O
InChIInChI=1S/C24H25Cl3N2O4/c1-32-10-11-33-23(31)29-24-9-8-18(17-7-6-16(26)12-20(17)27)21(19(24)13-28-22(24)30)14-2-4-15(25)5-3-14/h2-7,12,18-19,21H,8-11,13H2,1H3,(H,28,30)(H,29,31)/t18-,19-,21-,24-/m0/s1
InChIKeyABTNDGAGCDDFPP-RSKVWTTASA-N
MW511.83 g/mol
LogP5.17
Rot. Bonds6

About 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate

2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate (PubChem CID 71176169) has the molecular formula C24H25Cl3N2O4 and a molecular weight of 511.83 g/mol. Its IUPAC name is 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
PubChem CID71176169
Molecular FormulaC24H25Cl3N2O4
Molecular Weight511.83 g/mol
Exact Mass510.09
IUPAC Name2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
SMILESCOCCOC(=O)N[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O
InChIInChI=1S/C24H25Cl3N2O4/c1-32-10-11-33-23(31)29-24-9-8-18(17-7-6-16(26)12-20(17)27)21(19(24)13-28-22(24)30)14-2-4-15(25)5-3-14/h2-7,12,18-19,21H,8-11,13H2,1H3,(H,28,30)(H,29,31)/t18-,19-,21-,24-/m0/s1
InChIKeyABTNDGAGCDDFPP-RSKVWTTASA-N
XLogP5.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate (CID 71176169) is 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate is COCCOC(=O)N[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O.
What is the InChIKey of 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
The InChIKey is ABTNDGAGCDDFPP-RSKVWTTASA-N. The full InChI is InChI=1S/C24H25Cl3N2O4/c1-32-10-11-33-23(31)29-24-9-8-18(17-7-6-16(26)12-20(17)27)21(19(24)13-28-22(24)30)14-2-4-15(25)5-3-14/h2-7,12,18-19,21H,8-11,13H2,1H3,(H,28,30)(H,29,31)/t18-,19-,21-,24-/m0/s1.
What are the key properties of 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate?
2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate has a molecular weight of 511.83 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate is sourced from PubChem (CID 71176169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).