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

C31H33N5O — CID 68624704

IUPAC5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(C4=CC=CCC4)c4ccccc4nc-3cc2Nc2cncc(C)c2)CC1
InChIInChI=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+
InChIKeyDLDFJJIIAKGYRH-PJJLUWSFSA-N
MW491.64 g/mol
LogP6.64
Rot. Bonds5

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 Name5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine
PubChem CID68624704
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name5-cyclohexa-1,3-dien-1-yl-3-(4-methoxycyclohexyl)imino-N-(5-methyl-3-pyridinyl)phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(C4=CC=CCC4)c4ccccc4nc-3cc2Nc2cncc(C)c2)CC1
InChIInChI=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+
InChIKeyDLDFJJIIAKGYRH-PJJLUWSFSA-N
XLogP6.64
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).