1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine

C27H26N2O3S — CID 125177004

IUPAC1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine
SMILESCOc1ccc(-c2nc3cc(SC)ccc3cc2CNC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C27H26N2O3S/c1-30-21-10-7-18(8-11-21)27-20(13-19-9-12-23(33-2)14-24(19)29-27)15-28-16-22-17-31-25-5-3-4-6-26(25)32-22/h3-14,22,28H,15-17H2,1-2H3/t22-/m0/s1
InChIKeyRNEOIVBURVULBS-QFIPXVFZSA-N
MW458.58 g/mol
LogP5.56
Rot. Bonds7

About 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine

1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine (PubChem CID 125177004) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine
PubChem CID125177004
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine
SMILESCOc1ccc(-c2nc3cc(SC)ccc3cc2CNC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C27H26N2O3S/c1-30-21-10-7-18(8-11-21)27-20(13-19-9-12-23(33-2)14-24(19)29-27)15-28-16-22-17-31-25-5-3-4-6-26(25)32-22/h3-14,22,28H,15-17H2,1-2H3/t22-/m0/s1
InChIKeyRNEOIVBURVULBS-QFIPXVFZSA-N
XLogP5.56
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 10690393
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
CID 47610678
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47008140
1-[[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methylamino]propan-2-ol
CID 45166310

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
The IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine (CID 125177004) is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
The canonical SMILES for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine is COc1ccc(-c2nc3cc(SC)ccc3cc2CNC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
The InChIKey is RNEOIVBURVULBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-30-21-10-7-18(8-11-21)27-20(13-19-9-12-23(33-2)14-24(19)29-27)15-28-16-22-17-31-25-5-3-4-6-26(25)32-22/h3-14,22,28H,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine has a molecular weight of 458.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]methanamine is sourced from PubChem (CID 125177004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).