(1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H21N3O5 — CID 126408184

About (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126408184) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126408184
• Molecular Formula: C24H21N3O5
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.15
• IUPAC Name: (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: Cc1cccc(COc2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C24H21N3O5/c1-14-3-2-4-16(9-14)13-32-20-8-5-15(10-19(20)27(30)31)12-25-26-23(28)21-17-6-7-18(11-17)22(21)24(26)29/h2-10,12,17-18,21-22H,11,13H2,1H3/t17-,18-,21-,22+/m0/s1
• InChIKey: ARVOSECXRDHUOT-YHDSQAASSA-N
• XLogP: 3.62
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126408184) is (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(COc2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2[N+](=O)[O-])c1.

What is the InChIKey of (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is ARVOSECXRDHUOT-YHDSQAASSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-3-2-4-16(9-14)13-32-20-8-5-15(10-19(20)27(30)31)12-25-26-23(28)21-17-6-7-18(11-17)22(21)24(26)29/h2-10,12,17-18,21-22H,11,13H2,1H3/t17-,18-,21-,22+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 431.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126408184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).