N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine

C29H28ClN3O2S — CID 162661079

IUPACN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1ccc2nc(Cl)c(CN(Cc3cccs3)Cc3cc4c(C)cc(C)cc4nc3OC)cc2c1
InChIInChI=1S/C29H28ClN3O2S/c1-18-10-19(2)25-14-22(29(35-4)32-27(25)11-18)16-33(17-24-6-5-9-36-24)15-21-12-20-13-23(34-3)7-8-26(20)31-28(21)30/h5-14H,15-17H2,1-4H3
InChIKeyHKCFCYNGKIVMBS-UHFFFAOYSA-N
MW518.08 g/mol
LogP7.33
Rot. Bonds8

About N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine

N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 162661079) has the molecular formula C29H28ClN3O2S and a molecular weight of 518.08 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID162661079
Molecular FormulaC29H28ClN3O2S
Molecular Weight518.08 g/mol
Exact Mass517.16
IUPAC NameN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1ccc2nc(Cl)c(CN(Cc3cccs3)Cc3cc4c(C)cc(C)cc4nc3OC)cc2c1
InChIInChI=1S/C29H28ClN3O2S/c1-18-10-19(2)25-14-22(29(35-4)32-27(25)11-18)16-33(17-24-6-5-9-36-24)15-21-12-20-13-23(34-3)7-8-26(20)31-28(21)30/h5-14H,15-17H2,1-4H3
InChIKeyHKCFCYNGKIVMBS-UHFFFAOYSA-N
XLogP7.33
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine 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 N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine (CID 162661079) is N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine is COc1ccc2nc(Cl)c(CN(Cc3cccs3)Cc3cc4c(C)cc(C)cc4nc3OC)cc2c1.
What is the InChIKey of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is HKCFCYNGKIVMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2S/c1-18-10-19(2)25-14-22(29(35-4)32-27(25)11-18)16-33(17-24-6-5-9-36-24)15-21-12-20-13-23(34-3)7-8-26(20)31-28(21)30/h5-14H,15-17H2,1-4H3.
What are the key properties of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 518.08 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 162661079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).