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

C31H34N6O — CID 166635790

IUPAC11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCOc1ccc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2c1
InChIInChI=1S/C31H34N6O/c1-34-10-14-36(15-11-34)21-4-7-24-26(18-21)27-19-22(37-16-12-35(2)13-17-37)5-8-25(27)31-30(24)32-28-9-6-23(38-3)20-29(28)33-31/h4-9,18-20H,10-17H2,1-3H3
InChIKeyZRRGSBUFPFQDJC-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.60
Rot. Bonds3

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

11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 166635790) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
PubChem CID166635790
Molecular FormulaC31H34N6O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCOc1ccc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2c1
InChIInChI=1S/C31H34N6O/c1-34-10-14-36(15-11-34)21-4-7-24-26(18-21)27-19-22(37-16-12-35(2)13-17-37)5-8-25(27)31-30(24)32-28-9-6-23(38-3)20-29(28)33-31/h4-9,18-20H,10-17H2,1-3H3
InChIKeyZRRGSBUFPFQDJC-UHFFFAOYSA-N
XLogP4.60
TPSA47.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.60
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 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (CID 166635790) is 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is COc1ccc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2c1.
What is the InChIKey of 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is ZRRGSBUFPFQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O/c1-34-10-14-36(15-11-34)21-4-7-24-26(18-21)27-19-22(37-16-12-35(2)13-17-37)5-8-25(27)31-30(24)32-28-9-6-23(38-3)20-29(28)33-31/h4-9,18-20H,10-17H2,1-3H3.
What are the key properties of 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 506.65 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166635790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).