N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine

C23H25ClN2O3S — CID 42278252

IUPACN-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1ccc2nc(OCc3ccccc3Cl)c(CNC[C@H]3CCS(=O)(=O)C3)cc2c1
InChIInChI=1S/C23H25ClN2O3S/c1-16-6-7-22-19(10-16)11-20(13-25-12-17-8-9-30(27,28)15-17)23(26-22)29-14-18-4-2-3-5-21(18)24/h2-7,10-11,17,25H,8-9,12-15H2,1H3/t17-/m1/s1
InChIKeyTUPYEQJWAJNDCX-QGZVFWFLSA-N
MW444.98 g/mol
LogP4.30
Rot. Bonds7

About N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine

N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 42278252) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID42278252
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESCc1ccc2nc(OCc3ccccc3Cl)c(CNC[C@H]3CCS(=O)(=O)C3)cc2c1
InChIInChI=1S/C23H25ClN2O3S/c1-16-6-7-22-19(10-16)11-20(13-25-12-17-8-9-30(27,28)15-17)23(26-22)29-14-18-4-2-3-5-21(18)24/h2-7,10-11,17,25H,8-9,12-15H2,1H3/t17-/m1/s1
InChIKeyTUPYEQJWAJNDCX-QGZVFWFLSA-N
XLogP4.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (CID 42278252) is N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is Cc1ccc2nc(OCc3ccccc3Cl)c(CNC[C@H]3CCS(=O)(=O)C3)cc2c1.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is TUPYEQJWAJNDCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-16-6-7-22-19(10-16)11-20(13-25-12-17-8-9-30(27,28)15-17)23(26-22)29-14-18-4-2-3-5-21(18)24/h2-7,10-11,17,25H,8-9,12-15H2,1H3/t17-/m1/s1.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 444.98 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 42278252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).