11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline

C32H36N6O2 — CID 166626600

IUPAC11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCOc1cc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2cc1OC
InChIInChI=1S/C32H36N6O2/c1-35-9-13-37(14-10-35)21-5-7-23-25(17-21)26-18-22(38-15-11-36(2)12-16-38)6-8-24(26)32-31(23)33-27-19-29(39-3)30(40-4)20-28(27)34-32/h5-8,17-20H,9-16H2,1-4H3
InChIKeyYZDDIPOAAJPPLG-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.61
Rot. Bonds4

About 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline

11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 166626600) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
PubChem CID166626600
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCOc1cc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2cc1OC
InChIInChI=1S/C32H36N6O2/c1-35-9-13-37(14-10-35)21-5-7-23-25(17-21)26-18-22(38-15-11-36(2)12-16-38)6-8-24(26)32-31(23)33-27-19-29(39-3)30(40-4)20-28(27)34-32/h5-8,17-20H,9-16H2,1-4H3
InChIKeyYZDDIPOAAJPPLG-UHFFFAOYSA-N
XLogP4.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (CID 166626600) is 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is COc1cc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2cc1OC.
What is the InChIKey of 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is YZDDIPOAAJPPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-35-9-13-37(14-10-35)21-5-7-23-25(17-21)26-18-22(38-15-11-36(2)12-16-38)6-8-24(26)32-31(23)33-27-19-29(39-3)30(40-4)20-28(27)34-32/h5-8,17-20H,9-16H2,1-4H3.
What are the key properties of 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 536.68 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166626600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).