3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline

C36H36N6O — CID 166635861

IUPAC3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(Oc5ccccc5)ccc4nc32)CC1
InChIInChI=1S/C36H36N6O/c1-39-14-18-41(19-15-39)25-8-11-29-31(22-25)32-23-26(42-20-16-40(2)17-21-42)9-12-30(32)36-35(29)37-33-13-10-28(24-34(33)38-36)43-27-6-4-3-5-7-27/h3-13,22-24H,14-21H2,1-2H3
InChIKeyHQKUBGHJOKSYPD-UHFFFAOYSA-N
MW568.73 g/mol
LogP6.39
Rot. Bonds4

About 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline

3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline (PubChem CID 166635861) has the molecular formula C36H36N6O and a molecular weight of 568.73 g/mol. Its IUPAC name is 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline
PubChem CID166635861
Molecular FormulaC36H36N6O
Molecular Weight568.73 g/mol
Exact Mass568.30
IUPAC Name3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(Oc5ccccc5)ccc4nc32)CC1
InChIInChI=1S/C36H36N6O/c1-39-14-18-41(19-15-39)25-8-11-29-31(22-25)32-23-26(42-20-16-40(2)17-21-42)9-12-30(32)36-35(29)37-33-13-10-28(24-34(33)38-36)43-27-6-4-3-5-7-27/h3-13,22-24H,14-21H2,1-2H3
InChIKeyHQKUBGHJOKSYPD-UHFFFAOYSA-N
XLogP6.39
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline?
The IUPAC name of 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline (CID 166635861) is 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline?
The canonical SMILES for 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline is CN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(Oc5ccccc5)ccc4nc32)CC1.
What is the InChIKey of 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline?
The InChIKey is HQKUBGHJOKSYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O/c1-39-14-18-41(19-15-39)25-8-11-29-31(22-25)32-23-26(42-20-16-40(2)17-21-42)9-12-30(32)36-35(29)37-33-13-10-28(24-34(33)38-36)43-27-6-4-3-5-7-27/h3-13,22-24H,14-21H2,1-2H3.
What are the key properties of 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline?
3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline has a molecular weight of 568.73 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166635861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).