(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H20N2O4 — CID 68546791

IUPAC(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H20N2O4/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/h1-11,15,18-19,22-23H,12-13H2/t15-,18+,19-,22-,23+/m0/s1
InChIKeyVQWKKDWHMIYVNJ-CKHPNZIFSA-N
MW412.45 g/mol
LogP4.68
Rot. Bonds3

About (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 68546791) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID68546791
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C25H20N2O4/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/h1-11,15,18-19,22-23H,12-13H2/t15-,18+,19-,22-,23+/m0/s1
InChIKeyVQWKKDWHMIYVNJ-CKHPNZIFSA-N
XLogP4.68
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.68
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'}

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Related Compounds

(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164770
4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 68542570
(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,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51345713
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 68542712
(1S,2S,6S,7R,8S)-4-(2,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11894366
(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59164813
4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3277536
(1R,2R,6R,7R,8R)-4-(2-methoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214059
(1R,2S,6S,7R,8R)-4-(2,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98214048
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (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) is (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VQWKKDWHMIYVNJ-CKHPNZIFSA-N. The full InChI is InChI=1S/C25H20N2O4/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/h1-11,15,18-19,22-23H,12-13H2/t15-,18+,19-,22-,23+/m0/s1.
What are the key properties of (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 412.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 68546791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).