(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C27H21BrN2O3 — CID 126149945

About (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126149945) has the molecular formula C27H21BrN2O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126149945
• Molecular Formula: C27H21BrN2O3
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.07
• IUPAC Name: (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc(OCc3cccc4ccccc34)c(Br)c1)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C27H21BrN2O3/c28-22-12-16(14-29-30-26(31)24-18-9-10-19(13-18)25(24)27(30)32)8-11-23(22)33-15-20-6-3-5-17-4-1-2-7-21(17)20/h1-12,14,18-19,24-25H,13,15H2/b29-14-/t18-,19-,24-,25-/m0/s1
• InChIKey: GNHQMYYPXBQTKA-VMPRCIMUSA-N
• XLogP: 5.32
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126149945) is (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc(OCc3cccc4ccccc34)c(Br)c1)[C@H]1C=C[C@H]2C1.

What is the InChIKey of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is GNHQMYYPXBQTKA-VMPRCIMUSA-N. The full InChI is InChI=1S/C27H21BrN2O3/c28-22-12-16(14-29-30-26(31)24-18-9-10-19(13-18)25(24)27(30)32)8-11-23(22)33-15-20-6-3-5-17-4-1-2-7-21(17)20/h1-12,14,18-19,24-25H,13,15H2/b29-14-/t18-,19-,24-,25-/m0/s1.

What are the key properties of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 501.38 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126149945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).