(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid

C22H23NO4 — CID 71461723

IUPAC(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H19N.C4H4O4/c1-2-7-14(8-3-1)17-13-19-12-6-11-18(19)16-10-5-4-9-15(16)17;5-3(6)1-2-4(7)8/h1-5,7-10,17-18H,6,11-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18-;/m0./s1
InChIKeySJNKFNUCFFSVAH-JMWOCPPISA-N
MW365.43 g/mol
LogP3.68
Rot. Bonds3

About (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid

(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid (PubChem CID 71461723) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
PubChem CID71461723
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H19N.C4H4O4/c1-2-7-14(8-3-1)17-13-19-12-6-11-18(19)16-10-5-4-9-15(16)17;5-3(6)1-2-4(7)8/h1-5,7-10,17-18H,6,11-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18-;/m0./s1
InChIKeySJNKFNUCFFSVAH-JMWOCPPISA-N
XLogP3.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid?
The IUPAC name of (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid (CID 71461723) is (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid.
What is the SMILES notation for (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid?
The canonical SMILES for (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1.
What is the InChIKey of (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid?
The InChIKey is SJNKFNUCFFSVAH-JMWOCPPISA-N. The full InChI is InChI=1S/C18H19N.C4H4O4/c1-2-7-14(8-3-1)17-13-19-12-6-11-18(19)16-10-5-4-9-15(16)17;5-3(6)1-2-4(7)8/h1-5,7-10,17-18H,6,11-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18-;/m0./s1.
What are the key properties of (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid?
(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid has a molecular weight of 365.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid is sourced from PubChem (CID 71461723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).