5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine

C31H30BrN5O2 — CID 66806302

About 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine

5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine (PubChem CID 66806302) has the molecular formula C31H30BrN5O2 and a molecular weight of 584.52 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
• PubChem CID: 66806302
• Molecular Formula: C31H30BrN5O2
• Molecular Weight: 584.52 g/mol
• Exact Mass: 583.16
• IUPAC Name: 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
• SMILES: COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCC(OC)CC1
• InChI: InChI=1S/C31H30BrN5O2/c1-38-23-15-11-21(12-16-23)34-27-19-30-28(18-26(27)36-25-7-5-17-33-31(25)39-2)35-24-6-3-4-8-29(24)37(30)22-13-9-20(32)10-14-22/h3-10,13-14,17-19,21,23,36H,11-12,15-16H2,1-2H3/b34-27+
• InChIKey: TVDMNAVEYCMHEO-DNGXXSEMSA-N
• XLogP: 6.90
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine?

The IUPAC name of 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine (CID 66806302) is 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine.

What is the SMILES notation for 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine?

The canonical SMILES for 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine is COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCC(OC)CC1.

What is the InChIKey of 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine?

The InChIKey is TVDMNAVEYCMHEO-DNGXXSEMSA-N. The full InChI is InChI=1S/C31H30BrN5O2/c1-38-23-15-11-21(12-16-23)34-27-19-30-28(18-26(27)36-25-7-5-17-33-31(25)39-2)35-24-6-3-4-8-29(24)37(30)22-13-9-20(32)10-14-22/h3-10,13-14,17-19,21,23,36H,11-12,15-16H2,1-2H3/b34-27+.

What are the key properties of 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine?

5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine has a molecular weight of 584.52 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine is sourced from PubChem (CID 66806302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).