3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline

C30H29IN6 — CID 165024677

IUPAC3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline
SMILESCc1c(N2c3nc4ccccc4cc3N(C)[C@@H]2C)cccc1N1c2nc3ccccc3cc2N(C)I1C
InChIInChI=1S/C30H29IN6/c1-19-25(36-20(2)34(4)27-17-21-11-6-8-13-23(21)32-29(27)36)15-10-16-26(19)37-30-28(35(5)31(37)3)18-22-12-7-9-14-24(22)33-30/h6-18,20H,1-5H3/t20-/m0/s1
InChIKeyWITDIBGCIQPIGK-FQEVSTJZSA-N
MW600.51 g/mol
LogP7.58
Rot. Bonds2

About 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline

3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline (PubChem CID 165024677) has the molecular formula C30H29IN6 and a molecular weight of 600.51 g/mol. Its IUPAC name is 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline.

Molecular Properties

Compound Name3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline
PubChem CID165024677
Molecular FormulaC30H29IN6
Molecular Weight600.51 g/mol
Exact Mass600.15
IUPAC Name3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline
SMILESCc1c(N2c3nc4ccccc4cc3N(C)[C@@H]2C)cccc1N1c2nc3ccccc3cc2N(C)I1C
InChIInChI=1S/C30H29IN6/c1-19-25(36-20(2)34(4)27-17-21-11-6-8-13-23(21)32-29(27)36)15-10-16-26(19)37-30-28(35(5)31(37)3)18-22-12-7-9-14-24(22)33-30/h6-18,20H,1-5H3/t20-/m0/s1
InChIKeyWITDIBGCIQPIGK-FQEVSTJZSA-N
XLogP7.58
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline?
The IUPAC name of 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline (CID 165024677) is 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline.
What is the SMILES notation for 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline?
The canonical SMILES for 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline is Cc1c(N2c3nc4ccccc4cc3N(C)[C@@H]2C)cccc1N1c2nc3ccccc3cc2N(C)I1C.
What is the InChIKey of 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline?
The InChIKey is WITDIBGCIQPIGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29IN6/c1-19-25(36-20(2)34(4)27-17-21-11-6-8-13-23(21)32-29(27)36)15-10-16-26(19)37-30-28(35(5)31(37)3)18-22-12-7-9-14-24(22)33-30/h6-18,20H,1-5H3/t20-/m0/s1.
What are the key properties of 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline?
3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline has a molecular weight of 600.51 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-1,2-dimethyl-2H-imidazo[4,5-b]quinolin-3-yl]-2-methylphenyl]-1,2-dimethyl-[1,2,5]iodadiazolo[3,4-b]quinoline is sourced from PubChem (CID 165024677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).