(1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C25H28ClIN2O3 — CID 98660656

About (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98660656) has the molecular formula C25H28ClIN2O3 and a molecular weight of 566.87 g/mol. Its IUPAC name is (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

• Compound Name: (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
• PubChem CID: 98660656
• Molecular Formula: C25H28ClIN2O3
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.08
• IUPAC Name: (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)[C@@H]2[C@@H]3CCCC[C@@]23C)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C25H28ClIN2O3/c1-3-31-21-13-16(12-20(27)23(21)32-15-17-8-4-5-10-19(17)26)14-28-29-24(30)22-18-9-6-7-11-25(18,22)2/h4-5,8,10,12-14,18,22H,3,6-7,9,11,15H2,1-2H3,(H,29,30)/b28-14-/t18-,22-,25+/m0/s1
• InChIKey: YNXICOCVPAIGGY-AKQWOQEXSA-N
• XLogP: 6.20
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

The IUPAC name of (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98660656) is (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

What is the SMILES notation for (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

The canonical SMILES for (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is CCOc1cc(/C=N\NC(=O)[C@@H]2[C@@H]3CCCC[C@@]23C)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

The InChIKey is YNXICOCVPAIGGY-AKQWOQEXSA-N. The full InChI is InChI=1S/C25H28ClIN2O3/c1-3-31-21-13-16(12-20(27)23(21)32-15-17-8-4-5-10-19(17)26)14-28-29-24(30)22-18-9-6-7-11-25(18,22)2/h4-5,8,10,12-14,18,22H,3,6-7,9,11,15H2,1-2H3,(H,29,30)/b28-14-/t18-,22-,25+/m0/s1.

What are the key properties of (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

(1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 566.87 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98660656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).