(3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile

C24H24N4O2 — CID 102590728

IUPAC(3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile
SMILESCCC[C@@H]1C[C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H](c3ccccc3)[C@H]2CC1(C#N)C#N
InChIInChI=1S/C24H24N4O2/c1-2-6-17-11-22-20(13-24(17,14-25)15-26)23(16-7-4-3-5-8-16)19-12-18(28(29)30)9-10-21(19)27-22/h3-5,7-10,12,17,20,22-23,27H,2,6,11,13H2,1H3/t17-,20+,22+,23+/m1/s1
InChIKeyXWKYINQEOXGUQZ-BHVFFLMSSA-N
MW400.48 g/mol
LogP5.38
Rot. Bonds4

About (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile

(3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile (PubChem CID 102590728) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile.

Molecular Properties

Compound Name(3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile
PubChem CID102590728
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile
SMILESCCC[C@@H]1C[C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H](c3ccccc3)[C@H]2CC1(C#N)C#N
InChIInChI=1S/C24H24N4O2/c1-2-6-17-11-22-20(13-24(17,14-25)15-26)23(16-7-4-3-5-8-16)19-12-18(28(29)30)9-10-21(19)27-22/h3-5,7-10,12,17,20,22-23,27H,2,6,11,13H2,1H3/t17-,20+,22+,23+/m1/s1
InChIKeyXWKYINQEOXGUQZ-BHVFFLMSSA-N
XLogP5.38
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile?
The IUPAC name of (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile (CID 102590728) is (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile.
What is the SMILES notation for (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile?
The canonical SMILES for (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile is CCC[C@@H]1C[C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H](c3ccccc3)[C@H]2CC1(C#N)C#N.
What is the InChIKey of (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile?
The InChIKey is XWKYINQEOXGUQZ-BHVFFLMSSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-6-17-11-22-20(13-24(17,14-25)15-26)23(16-7-4-3-5-8-16)19-12-18(28(29)30)9-10-21(19)27-22/h3-5,7-10,12,17,20,22-23,27H,2,6,11,13H2,1H3/t17-,20+,22+,23+/m1/s1.
What are the key properties of (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile?
(3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile has a molecular weight of 400.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,9S,9aR)-7-nitro-9-phenyl-3-propyl-3,4,4a,9,9a,10-hexahydro-1H-acridine-2,2-dicarbonitrile is sourced from PubChem (CID 102590728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).