4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide

C26H34IN7O2 — CID 163691206

About 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide

4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide (PubChem CID 163691206) has the molecular formula C26H34IN7O2 and a molecular weight of 603.51 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide
• PubChem CID: 163691206
• Molecular Formula: C26H34IN7O2
• Molecular Weight: 603.51 g/mol
• Exact Mass: 603.18
• IUPAC Name: 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(N/C2=I/CCC=C3C(=N2)N(C2CCCC2)CC(C)(C)c2nncn23)c(OC)c1
• InChI: InChI=1S/C26H34IN7O2/c1-26(2)15-33(18-8-5-6-9-18)22-20(34-16-29-32-24(26)34)10-7-13-27-25(31-22)30-19-12-11-17(23(35)28-3)14-21(19)36-4/h10-12,14,16,18,30H,5-9,13,15H2,1-4H3,(H,28,35)
• InChIKey: JTCGOCMVSWERJS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide (CID 163691206) is 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(N/C2=I/CCC=C3C(=N2)N(C2CCCC2)CC(C)(C)c2nncn23)c(OC)c1.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?

The InChIKey is JTCGOCMVSWERJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34IN7O2/c1-26(2)15-33(18-8-5-6-9-18)22-20(34-16-29-32-24(26)34)10-7-13-27-25(31-22)30-19-12-11-17(23(35)28-3)14-21(19)36-4/h10-12,14,16,18,30H,5-9,13,15H2,1-4H3,(H,28,35).

What are the key properties of 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?

4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide has a molecular weight of 603.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-dimethyl-13λ3-ioda-2,4,5,9,11-pentazatricyclo[8.6.0.02,6]hexadeca-1(16),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 163691206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).