1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

C23H23ClN4O — CID 42468577

IUPAC1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCc1ccc2nc(OCc3ccccc3Cl)c(CNCc3cnn(C)c3)cc2c1
InChIInChI=1S/C23H23ClN4O/c1-16-7-8-22-19(9-16)10-20(13-25-11-17-12-26-28(2)14-17)23(27-22)29-15-18-5-3-4-6-21(18)24/h3-10,12,14,25H,11,13,15H2,1-2H3
InChIKeyVKKYJCMUMLBWBW-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.80
Rot. Bonds7

About 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (PubChem CID 42468577) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
PubChem CID42468577
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCc1ccc2nc(OCc3ccccc3Cl)c(CNCc3cnn(C)c3)cc2c1
InChIInChI=1S/C23H23ClN4O/c1-16-7-8-22-19(9-16)10-20(13-25-11-17-12-26-28(2)14-17)23(27-22)29-15-18-5-3-4-6-21(18)24/h3-10,12,14,25H,11,13,15H2,1-2H3
InChIKeyVKKYJCMUMLBWBW-UHFFFAOYSA-N
XLogP4.80
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (CID 42468577) is 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is Cc1ccc2nc(OCc3ccccc3Cl)c(CNCc3cnn(C)c3)cc2c1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The InChIKey is VKKYJCMUMLBWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-16-7-8-22-19(9-16)10-20(13-25-11-17-12-26-28(2)14-17)23(27-22)29-15-18-5-3-4-6-21(18)24/h3-10,12,14,25H,11,13,15H2,1-2H3.
What are the key properties of 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine has a molecular weight of 406.92 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 42468577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).