5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine

C31H33N5O — CID 68624704

About 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine

5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine (PubChem CID 68624704) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine.

Molecular Properties

• Compound Name: 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine
• PubChem CID: 68624704
• Molecular Formula: C31H33N5O
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.27
• IUPAC Name: 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine
• SMILES: COC1CCC(/N=c2\cc3n(C4=CC=CCC4)c4ccccc4nc-3cc2Nc2cncc(C)c2)CC1
• InChI: InChI=1S/C31H33N5O/c1-21-16-23(20-32-19-21)34-27-17-29-31(18-28(27)33-22-12-14-25(37-2)15-13-22)36(24-8-4-3-5-9-24)30-11-7-6-10-26(30)35-29/h3-4,6-8,10-11,16-20,22,25,34H,5,9,12-15H2,1-2H3/b33-28+
• InChIKey: DLDFJJIIAKGYRH-PJJLUWSFSA-N
• XLogP: 6.64
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine?

The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine (CID 68624704) is 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine.

What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine?

The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine is COC1CCC(/N=c2\cc3n(C4=CC=CCC4)c4ccccc4nc-3cc2Nc2cncc(C)c2)CC1.

What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine?

The InChIKey is DLDFJJIIAKGYRH-PJJLUWSFSA-N. The full InChI is InChI=1S/C31H33N5O/c1-21-16-23(20-32-19-21)34-27-17-29-31(18-28(27)33-22-12-14-25(37-2)15-13-22)36(24-8-4-3-5-9-24)30-11-7-6-10-26(30)35-29/h3-4,6-8,10-11,16-20,22,25,34H,5,9,12-15H2,1-2H3/b33-28+.

What are the key properties of 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine?

5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine has a molecular weight of 491.64 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine is sourced from PubChem (CID 68624704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).