tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate

C28H32Cl2N2O4 — CID 91322887

IUPACtert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCC[C@@]12C=C[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(Cl)cn3)[C@@H]1[C@H](C)N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C28H32Cl2N2O4/c1-7-28-13-12-20(19-10-9-18(35-6)14-21(19)30)23(22-11-8-17(29)15-31-22)24(28)16(2)32(25(28)33)26(34)36-27(3,4)5/h8-16,20,23-24H,7H2,1-6H3/t16-,20-,23+,24-,28+/m0/s1
InChIKeyDHIFQMQYSSFAMS-RGTLVKNBSA-N
MW531.48 g/mol
LogP7.01
Rot. Bonds4

About tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate

tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 91322887) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID91322887
Molecular FormulaC28H32Cl2N2O4
Molecular Weight531.48 g/mol
Exact Mass530.17
IUPAC Nametert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCC[C@@]12C=C[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(Cl)cn3)[C@@H]1[C@H](C)N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C28H32Cl2N2O4/c1-7-28-13-12-20(19-10-9-18(35-6)14-21(19)30)23(22-11-8-17(29)15-31-22)24(28)16(2)32(25(28)33)26(34)36-27(3,4)5/h8-16,20,23-24H,7H2,1-6H3/t16-,20-,23+,24-,28+/m0/s1
InChIKeyDHIFQMQYSSFAMS-RGTLVKNBSA-N
XLogP7.01
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate (CID 91322887) is tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate is CC[C@@]12C=C[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(Cl)cn3)[C@@H]1[C@H](C)N(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is DHIFQMQYSSFAMS-RGTLVKNBSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4/c1-7-28-13-12-20(19-10-9-18(35-6)14-21(19)30)23(22-11-8-17(29)15-31-22)24(28)16(2)32(25(28)33)26(34)36-27(3,4)5/h8-16,20,23-24H,7H2,1-6H3/t16-,20-,23+,24-,28+/m0/s1.
What are the key properties of tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate?
tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 531.48 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(5-chloro-2-pyridinyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 91322887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).