6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline

C42H42Br2N6O2S — CID 68815588

IUPAC6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline
SMILESO=S(=O)(Cc1ccc(N2CCCN(c3ccnc4ccc(Br)cc34)CC2)cc1)Cc1ccc(N2CCCN(c3ccnc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C42H42Br2N6O2S/c43-33-7-13-39-37(27-33)41(15-17-45-39)49-21-1-19-47(23-25-49)35-9-3-31(4-10-35)29-53(51,52)30-32-5-11-36(12-6-32)48-20-2-22-50(26-24-48)42-16-18-46-40-14-8-34(44)28-38(40)42/h3-18,27-28H,1-2,19-26,29-30H2
InChIKeyYERYZUISHIWJTN-UHFFFAOYSA-N
MW854.71 g/mol
LogP8.86
Rot. Bonds8

About 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline

6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline (PubChem CID 68815588) has the molecular formula C42H42Br2N6O2S and a molecular weight of 854.71 g/mol. Its IUPAC name is 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline.

Molecular Properties

Compound Name6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline
PubChem CID68815588
Molecular FormulaC42H42Br2N6O2S
Molecular Weight854.71 g/mol
Exact Mass852.15
IUPAC Name6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline
SMILESO=S(=O)(Cc1ccc(N2CCCN(c3ccnc4ccc(Br)cc34)CC2)cc1)Cc1ccc(N2CCCN(c3ccnc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C42H42Br2N6O2S/c43-33-7-13-39-37(27-33)41(15-17-45-39)49-21-1-19-47(23-25-49)35-9-3-31(4-10-35)29-53(51,52)30-32-5-11-36(12-6-32)48-20-2-22-50(26-24-48)42-16-18-46-40-14-8-34(44)28-38(40)42/h3-18,27-28H,1-2,19-26,29-30H2
InChIKeyYERYZUISHIWJTN-UHFFFAOYSA-N
XLogP8.86
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.71
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline with MolForge

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

Launch Full Analysis

Related Compounds

[1-(6-bromoquinolin-4-yl)piperidin-3-yl]methanol
CID 67476126
4-[[1-(6-bromoquinolin-4-yl)piperidin-3-yl]methyl]morpholine
CID 133322304
6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline
CID 139997623
1-(6-bromoquinolin-4-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 22031560
3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 133342756
4-[4-(6-cyanoquinolin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
CID 146403430
6-methyl-4-(4-pyridin-4-ylpiperazin-1-yl)quinoline
CID 133467548
4-(6-bromoquinolin-4-yl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 133336896
4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline
CID 87020756
3-bromo-8-(4-phenyl-1,4-diazepan-1-yl)-1,5-naphthyridine
CID 133482284
2-[4-(6-bromoquinolin-4-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 133417218
6-fluoro-4-piperidin-1-ylquinoline
CID 142561442

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline?
The IUPAC name of 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline (CID 68815588) is 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline.
What is the SMILES notation for 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline?
The canonical SMILES for 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline is O=S(=O)(Cc1ccc(N2CCCN(c3ccnc4ccc(Br)cc34)CC2)cc1)Cc1ccc(N2CCCN(c3ccnc4ccc(Br)cc34)CC2)cc1.
What is the InChIKey of 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline?
The InChIKey is YERYZUISHIWJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Br2N6O2S/c43-33-7-13-39-37(27-33)41(15-17-45-39)49-21-1-19-47(23-25-49)35-9-3-31(4-10-35)29-53(51,52)30-32-5-11-36(12-6-32)48-20-2-22-50(26-24-48)42-16-18-46-40-14-8-34(44)28-38(40)42/h3-18,27-28H,1-2,19-26,29-30H2.
What are the key properties of 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline?
6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline has a molecular weight of 854.71 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-[4-[[4-[4-(6-bromoquinolin-4-yl)-1,4-diazepan-1-yl]phenyl]methylsulfonylmethyl]phenyl]-1,4-diazepan-1-yl]quinoline is sourced from PubChem (CID 68815588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).