1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride

C18H23ClN2O — CID 156579260

IUPAC1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
SMILESCNC[C@H]1OCCc2c(-c3cc(C)nc(C)c3)cccc21.Cl
InChIInChI=1S/C18H22N2O.ClH/c1-12-9-14(10-13(2)20-12)15-5-4-6-17-16(15)7-8-21-18(17)11-19-3;/h4-6,9-10,18-19H,7-8,11H2,1-3H3;1H/t18-;/m1./s1
InChIKeyIOKPWBIBBGZGAE-GMUIIQOCSA-N
MW318.85 g/mol
LogP3.62
Rot. Bonds3

About 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride

1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride (PubChem CID 156579260) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
PubChem CID156579260
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride
SMILESCNC[C@H]1OCCc2c(-c3cc(C)nc(C)c3)cccc21.Cl
InChIInChI=1S/C18H22N2O.ClH/c1-12-9-14(10-13(2)20-12)15-5-4-6-17-16(15)7-8-21-18(17)11-19-3;/h4-6,9-10,18-19H,7-8,11H2,1-3H3;1H/t18-;/m1./s1
InChIKeyIOKPWBIBBGZGAE-GMUIIQOCSA-N
XLogP3.62
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678
N-methyl-1-[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460397
N-methyl-1-[(1S)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 171496662
N-methyl-1-[5-(1,2-oxazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460481
N-methyl-1-[(1R)-5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460821
N-methyl-1-[(1R)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460251
bis(N-methyl-1-(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine);(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine;(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 167625946
N-methyl-1-[(1S)-6-(1,2-oxazol-5-yl)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine;hydrochloride
CID 137460491
N-methyl-1-[(1R)-5-(1,3-thiazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460565

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride (CID 156579260) is 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride is CNC[C@H]1OCCc2c(-c3cc(C)nc(C)c3)cccc21.Cl.
What is the InChIKey of 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is IOKPWBIBBGZGAE-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H22N2O.ClH/c1-12-9-14(10-13(2)20-12)15-5-4-6-17-16(15)7-8-21-18(17)11-19-3;/h4-6,9-10,18-19H,7-8,11H2,1-3H3;1H/t18-;/m1./s1.
What are the key properties of 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride?
1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 318.85 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-(2,6-dimethyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 156579260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).