(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C25H18N2O4 — CID 59164813

IUPAC(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3CC(C=C3c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-24-22-15-12-18(14-6-2-1-3-7-14)19(13-15)23(22)25(29)26(24)20-10-11-21(27(30)31)17-9-5-4-8-16(17)20/h1-12,15,19,22-23H,13H2/t15?,19?,22-,23+/m0/s1
InChIKeyPVJPLNFNFQSHFB-WBOGZLIBSA-N
MW410.43 g/mol
LogP4.59
Rot. Bonds3

About (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 59164813) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID59164813
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3CC(C=C3c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H18N2O4/c28-24-22-15-12-18(14-6-2-1-3-7-14)19(13-15)23(22)25(29)26(24)20-10-11-21(27(30)31)17-9-5-4-8-16(17)20/h1-12,15,19,22-23H,13H2/t15?,19?,22-,23+/m0/s1
InChIKeyPVJPLNFNFQSHFB-WBOGZLIBSA-N
XLogP4.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546791
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 68542712
4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 68542570
(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164770
(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 70682951
(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58595650
4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168689019
2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91086298
(1S,2R,6S,7R)-2-methyl-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68547802
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 59164813) is (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2C3CC(C=C3c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PVJPLNFNFQSHFB-WBOGZLIBSA-N. The full InChI is InChI=1S/C25H18N2O4/c28-24-22-15-12-18(14-6-2-1-3-7-14)19(13-15)23(22)25(29)26(24)20-10-11-21(27(30)31)17-9-5-4-8-16(17)20/h1-12,15,19,22-23H,13H2/t15?,19?,22-,23+/m0/s1.
What are the key properties of (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 410.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 59164813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).