N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C23H26ClN3O3S — CID 71506797

IUPACN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCOc1ccc2nc(Cl)c(CN(Cc3ccc([N+](=O)[O-])s3)CC3CCCCC3)cc2c1
InChIInChI=1S/C23H26ClN3O3S/c1-30-19-7-9-21-17(12-19)11-18(23(24)25-21)14-26(13-16-5-3-2-4-6-16)15-20-8-10-22(31-20)27(28)29/h7-12,16H,2-6,13-15H2,1H3
InChIKeyJCAXURLOQHFVSW-UHFFFAOYSA-N
MW460.00 g/mol
LogP6.45
Rot. Bonds8

About N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine

N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 71506797) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID71506797
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC NameN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCOc1ccc2nc(Cl)c(CN(Cc3ccc([N+](=O)[O-])s3)CC3CCCCC3)cc2c1
InChIInChI=1S/C23H26ClN3O3S/c1-30-19-7-9-21-17(12-19)11-18(23(24)25-21)14-26(13-16-5-3-2-4-6-16)15-20-8-10-22(31-20)27(28)29/h7-12,16H,2-6,13-15H2,1H3
InChIKeyJCAXURLOQHFVSW-UHFFFAOYSA-N
XLogP6.45
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 71506797) is N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine is COc1ccc2nc(Cl)c(CN(Cc3ccc([N+](=O)[O-])s3)CC3CCCCC3)cc2c1.
What is the InChIKey of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is JCAXURLOQHFVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-30-19-7-9-21-17(12-19)11-18(23(24)25-21)14-26(13-16-5-3-2-4-6-16)15-20-8-10-22(31-20)27(28)29/h7-12,16H,2-6,13-15H2,1H3.
What are the key properties of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 460.00 g/mol, XLogP of 6.45, 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]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 71506797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).