(1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C28H29IN2O3 — CID 98660652

About (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98660652) has the molecular formula C28H29IN2O3 and a molecular weight of 568.46 g/mol. Its IUPAC name is (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

• Compound Name: (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
• PubChem CID: 98660652
• Molecular Formula: C28H29IN2O3
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.12
• IUPAC Name: (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)[C@@H]2[C@H]3CCCC[C@]32C)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H29IN2O3/c1-28-13-6-5-12-22(28)25(28)27(32)31-30-16-18-14-23(29)26(24(15-18)33-2)34-17-20-10-7-9-19-8-3-4-11-21(19)20/h3-4,7-11,14-16,22,25H,5-6,12-13,17H2,1-2H3,(H,31,32)/b30-16-/t22-,25+,28-/m1/s1
• InChIKey: UJZMKWVGOSSGKV-BHOSFWNRSA-N
• XLogP: 6.31
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	6.31
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,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

The IUPAC name of (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98660652) is (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

What is the SMILES notation for (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

The canonical SMILES for (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is COc1cc(/C=N\NC(=O)[C@@H]2[C@H]3CCCC[C@]32C)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

The InChIKey is UJZMKWVGOSSGKV-BHOSFWNRSA-N. The full InChI is InChI=1S/C28H29IN2O3/c1-28-13-6-5-12-22(28)25(28)27(32)31-30-16-18-14-23(29)26(24(15-18)33-2)34-17-20-10-7-9-19-8-3-4-11-21(19)20/h3-4,7-11,14-16,22,25H,5-6,12-13,17H2,1-2H3,(H,31,32)/b30-16-/t22-,25+,28-/m1/s1.

What are the key properties of (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?

(1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 568.46 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,7R)-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98660652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).