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

C31H30BrN5O2 — CID 66806302

IUPAC5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
SMILESCOc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCC(OC)CC1
InChIInChI=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+
InChIKeyTVDMNAVEYCMHEO-DNGXXSEMSA-N
MW584.52 g/mol
LogP6.90
Rot. Bonds6

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 Name5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
PubChem CID66806302
Molecular FormulaC31H30BrN5O2
Molecular Weight584.52 g/mol
Exact Mass583.16
IUPAC Name5-(4-bromophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methoxy-3-pyridinyl)phenazin-2-amine
SMILESCOc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCC(OC)CC1
InChIInChI=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+
InChIKeyTVDMNAVEYCMHEO-DNGXXSEMSA-N
XLogP6.90
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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).