[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate

C34H27N3O5S — CID 162258633

IUPAC[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate
SMILESCOc1cc(-n2c(-c3cccc4nccc(OS(C)(=O)=O)c34)nc3c4ccccc4c4ccccc4c32)cc(C)c1OC
InChIInChI=1S/C34H27N3O5S/c1-20-18-21(19-29(40-2)33(20)41-3)37-32-25-13-8-6-11-23(25)22-10-5-7-12-24(22)31(32)36-34(37)26-14-9-15-27-30(26)28(16-17-35-27)42-43(4,38)39/h5-19H,1-4H3
InChIKeyAYXCDMPPLLTODO-UHFFFAOYSA-N
MW589.67 g/mol
LogP7.21
Rot. Bonds6

About [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate

[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate (PubChem CID 162258633) has the molecular formula C34H27N3O5S and a molecular weight of 589.67 g/mol. Its IUPAC name is [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate
PubChem CID162258633
Molecular FormulaC34H27N3O5S
Molecular Weight589.67 g/mol
Exact Mass589.17
IUPAC Name[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate
SMILESCOc1cc(-n2c(-c3cccc4nccc(OS(C)(=O)=O)c34)nc3c4ccccc4c4ccccc4c32)cc(C)c1OC
InChIInChI=1S/C34H27N3O5S/c1-20-18-21(19-29(40-2)33(20)41-3)37-32-25-13-8-6-11-23(25)22-10-5-7-12-24(22)31(32)36-34(37)26-14-9-15-27-30(26)28(16-17-35-27)42-43(4,38)39/h5-19H,1-4H3
InChIKeyAYXCDMPPLLTODO-UHFFFAOYSA-N
XLogP7.21
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-Dimethoxynaphthalen-2-yl)-5-methoxy-2-pyridin-3-ylbenzo[e]benzimidazole
CID 71480756
10,10-Dimethyl-4-quinolin-3-yl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
CID 71453158
4-Isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
CID 71458520
8-methoxy-2-methyl-7-(4-methylphenyl)-1-[(1S)-1-phenylethyl]imidazo[4,5-c]quinoline
CID 177643988
8-Methoxy-1-(4-methoxyphenyl)-7-(4-methoxy-3-pyridinyl)-2-methylimidazo[4,5-c]quinoline
CID 177644043
7-(3,5-dimethylphenyl)-8-methoxy-2-methyl-1-[(1S)-1-phenylethyl]imidazo[4,5-c]quinoline
CID 177652491
8-Methoxy-1-(4-methoxyphenyl)-2-methyl-7-(4-methylphenyl)imidazo[4,5-c]quinoline
CID 177653173
4-[8-Methoxy-1-(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinolin-7-yl]aniline
CID 177654516
8-Methoxy-1,7-bis(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinoline
CID 177654920
8-methoxy-7-(4-methoxyphenyl)-2-methyl-1-[(1S)-1-phenylethyl]imidazo[4,5-c]quinoline
CID 177655581
7-(3,5-Dimethylphenyl)-8-methoxy-1-(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinoline
CID 177656264
7-(4-Fluorophenyl)-8-methoxy-1-(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinoline
CID 177657297

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate?
The IUPAC name of [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate (CID 162258633) is [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate.
What is the SMILES notation for [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate?
The canonical SMILES for [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate is COc1cc(-n2c(-c3cccc4nccc(OS(C)(=O)=O)c34)nc3c4ccccc4c4ccccc4c32)cc(C)c1OC.
What is the InChIKey of [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate?
The InChIKey is AYXCDMPPLLTODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O5S/c1-20-18-21(19-29(40-2)33(20)41-3)37-32-25-13-8-6-11-23(25)22-10-5-7-12-24(22)31(32)36-34(37)26-14-9-15-27-30(26)28(16-17-35-27)42-43(4,38)39/h5-19H,1-4H3.
What are the key properties of [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate?
[5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate has a molecular weight of 589.67 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3,4-dimethoxy-5-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]quinolin-4-yl] methanesulfonate is sourced from PubChem (CID 162258633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).