N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine

C28H26ClN3O2S — CID 162652315

IUPACN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1ccc2nc(OC)c(CN(Cc3cccs3)Cc3cc4cc(C)ccc4nc3Cl)cc2c1
InChIInChI=1S/C28H26ClN3O2S/c1-18-6-8-25-19(11-18)12-21(27(29)30-25)15-32(17-24-5-4-10-35-24)16-22-13-20-14-23(33-2)7-9-26(20)31-28(22)34-3/h4-14H,15-17H2,1-3H3
InChIKeyLEEQVSINIIKHRZ-UHFFFAOYSA-N
MW504.06 g/mol
LogP7.03
Rot. Bonds8

About N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 162652315) has the molecular formula C28H26ClN3O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID162652315
Molecular FormulaC28H26ClN3O2S
Molecular Weight504.06 g/mol
Exact Mass503.14
IUPAC NameN-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1ccc2nc(OC)c(CN(Cc3cccs3)Cc3cc4cc(C)ccc4nc3Cl)cc2c1
InChIInChI=1S/C28H26ClN3O2S/c1-18-6-8-25-19(11-18)12-21(27(29)30-25)15-32(17-24-5-4-10-35-24)16-22-13-20-14-23(33-2)7-9-26(20)31-28(22)34-3/h4-14H,15-17H2,1-3H3
InChIKeyLEEQVSINIIKHRZ-UHFFFAOYSA-N
XLogP7.03
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.06
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine (CID 162652315) is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine is COc1ccc2nc(OC)c(CN(Cc3cccs3)Cc3cc4cc(C)ccc4nc3Cl)cc2c1.
What is the InChIKey of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is LEEQVSINIIKHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S/c1-18-6-8-25-19(11-18)12-21(27(29)30-25)15-32(17-24-5-4-10-35-24)16-22-13-20-14-23(33-2)7-9-26(20)31-28(22)34-3/h4-14H,15-17H2,1-3H3.
What are the key properties of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 504.06 g/mol, XLogP of 7.03, 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-methylquinolin-3-yl)methyl]-N-[(2,6-dimethoxyquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 162652315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).