(3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C24H25N5O3 — CID 153008018

IUPAC(3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESNN(/C=C/c1nc(-c2cccc3c2C[C@@H]2CC(=O)N(CCO)[C@H]32)no1)Cc1ccccc1
InChIInChI=1S/C24H25N5O3/c25-28(15-16-5-2-1-3-6-16)10-9-21-26-24(27-32-21)19-8-4-7-18-20(19)13-17-14-22(31)29(11-12-30)23(17)18/h1-10,17,23,30H,11-15,25H2/b10-9+/t17-,23+/m1/s1
InChIKeyUZMVJRNKDLFYRN-JTORVKOUSA-N
MW431.50 g/mol
LogP2.52
Rot. Bonds7

About (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 153008018) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID153008018
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESNN(/C=C/c1nc(-c2cccc3c2C[C@@H]2CC(=O)N(CCO)[C@H]32)no1)Cc1ccccc1
InChIInChI=1S/C24H25N5O3/c25-28(15-16-5-2-1-3-6-16)10-9-21-26-24(27-32-21)19-8-4-7-18-20(19)13-17-14-22(31)29(11-12-30)23(17)18/h1-10,17,23,30H,11-15,25H2/b10-9+/t17-,23+/m1/s1
InChIKeyUZMVJRNKDLFYRN-JTORVKOUSA-N
XLogP2.52
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 153008018) is (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is NN(/C=C/c1nc(-c2cccc3c2C[C@@H]2CC(=O)N(CCO)[C@H]32)no1)Cc1ccccc1.
What is the InChIKey of (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is UZMVJRNKDLFYRN-JTORVKOUSA-N. The full InChI is InChI=1S/C24H25N5O3/c25-28(15-16-5-2-1-3-6-16)10-9-21-26-24(27-32-21)19-8-4-7-18-20(19)13-17-14-22(31)29(11-12-30)23(17)18/h1-10,17,23,30H,11-15,25H2/b10-9+/t17-,23+/m1/s1.
What are the key properties of (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 431.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-5-[5-[(E)-2-[amino(benzyl)amino]ethenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 153008018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).