4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile

C26H33N3O2 — CID 11870962

IUPAC4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12
InChIInChI=1S/C26H33N3O2/c1-18-4-3-9-26(2)15-24-21(14-23(18)26)22(25(30)31-24)17-28-10-12-29(13-11-28)20-7-5-19(16-27)6-8-20/h5-8,21-24H,1,3-4,9-15,17H2,2H3/t21-,22-,23-,24-,26-/m1/s1
InChIKeyNMKXSEUZYRAJBJ-CFXNPWLASA-N
MW419.57 g/mol
LogP3.99
Rot. Bonds3

About 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile

4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 11870962) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID11870962
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12
InChIInChI=1S/C26H33N3O2/c1-18-4-3-9-26(2)15-24-21(14-23(18)26)22(25(30)31-24)17-28-10-12-29(13-11-28)20-7-5-19(16-27)6-8-20/h5-8,21-24H,1,3-4,9-15,17H2,2H3/t21-,22-,23-,24-,26-/m1/s1
InChIKeyNMKXSEUZYRAJBJ-CFXNPWLASA-N
XLogP3.99
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 11870962) is 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12.
What is the InChIKey of 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is NMKXSEUZYRAJBJ-CFXNPWLASA-N. The full InChI is InChI=1S/C26H33N3O2/c1-18-4-3-9-26(2)15-24-21(14-23(18)26)22(25(30)31-24)17-28-10-12-29(13-11-28)20-7-5-19(16-27)6-8-20/h5-8,21-24H,1,3-4,9-15,17H2,2H3/t21-,22-,23-,24-,26-/m1/s1.
What are the key properties of 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile?
4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 419.57 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 11870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).