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

C32H36N6 — CID 166633996

IUPAC11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCc1cc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2cc1C
InChIInChI=1S/C32H36N6/c1-21-17-29-30(18-22(21)2)34-32-26-8-6-24(38-15-11-36(4)12-16-38)20-28(26)27-19-23(5-7-25(27)31(32)33-29)37-13-9-35(3)10-14-37/h5-8,17-20H,9-16H2,1-4H3
InChIKeyYQJWTDMXJPAZTM-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.21
Rot. Bonds2

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

11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 166633996) has the molecular formula C32H36N6 and a molecular weight of 504.68 g/mol. Its IUPAC name is 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
PubChem CID166633996
Molecular FormulaC32H36N6
Molecular Weight504.68 g/mol
Exact Mass504.30
IUPAC Name11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
SMILESCc1cc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2cc1C
InChIInChI=1S/C32H36N6/c1-21-17-29-30(18-22(21)2)34-32-26-8-6-24(38-15-11-36(4)12-16-38)20-28(26)27-19-23(5-7-25(27)31(32)33-29)37-13-9-35(3)10-14-37/h5-8,17-20H,9-16H2,1-4H3
InChIKeyYQJWTDMXJPAZTM-UHFFFAOYSA-N
XLogP5.21
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.21
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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Related Compounds

11-methoxy-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline
CID 166635790
3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline
CID 166635861
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
2,4-dichloro-7-(4-methylpiperazin-1-yl)quinazoline
CID 166517361
3-methyl-5-[4-methyl-6-(4-methylpiperazin-1-yl)quinolin-2-yl]-1,2-oxazole
CID 169416921
N-[2-methyl-5-(4-methylpiperazin-1-yl)phenyl]thiohydroxylamine
CID 178047682
1-(3-ethyl-4-methylphenyl)-4-methylpiperazine
CID 142939329
4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]quinoline;hydrochloride
CID 42887250
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
CID 143655183
2-methyl-6-(4-methylpiperazin-1-yl)-1H-quinolin-4-one
CID 69171507

Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline (CID 166633996) is 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is Cc1cc2nc3c4ccc(N5CCN(C)CC5)cc4c4cc(N5CCN(C)CC5)ccc4c3nc2cc1C.
What is the InChIKey of 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is YQJWTDMXJPAZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6/c1-21-17-29-30(18-22(21)2)34-32-26-8-6-24(38-15-11-36(4)12-16-38)20-28(26)27-19-23(5-7-25(27)31(32)33-29)37-13-9-35(3)10-14-37/h5-8,17-20H,9-16H2,1-4H3.
What are the key properties of 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline?
11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 504.68 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-3,6-bis(4-methylpiperazin-1-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166633996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).