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

C30H32N6 — CID 166627164

IUPAC3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4ccccc4nc32)CC1
InChIInChI=1S/C30H32N6/c1-33-11-15-35(16-12-33)21-7-9-23-25(19-21)26-20-22(36-17-13-34(2)14-18-36)8-10-24(26)30-29(23)31-27-5-3-4-6-28(27)32-30/h3-10,19-20H,11-18H2,1-2H3
InChIKeyYBCYSFOGBLDWEO-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.59
Rot. Bonds2

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

3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 166627164) has the molecular formula C30H32N6 and a molecular weight of 476.63 g/mol. Its IUPAC name is 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
PubChem CID166627164
Molecular FormulaC30H32N6
Molecular Weight476.63 g/mol
Exact Mass476.27
IUPAC Name3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4ccccc4nc32)CC1
InChIInChI=1S/C30H32N6/c1-33-11-15-35(16-12-33)21-7-9-23-25(19-21)26-20-22(36-17-13-34(2)14-18-36)8-10-24(26)30-29(23)31-27-5-3-4-6-28(27)32-30/h3-10,19-20H,11-18H2,1-2H3
InChIKeyYBCYSFOGBLDWEO-UHFFFAOYSA-N
XLogP4.59
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (CID 166627164) is 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is CN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4ccccc4nc32)CC1.
What is the InChIKey of 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is YBCYSFOGBLDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6/c1-33-11-15-35(16-12-33)21-7-9-23-25(19-21)26-20-22(36-17-13-34(2)14-18-36)8-10-24(26)30-29(23)31-27-5-3-4-6-28(27)32-30/h3-10,19-20H,11-18H2,1-2H3.
What are the key properties of 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 476.63 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166627164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).