1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride

C17H26ClNO3 — CID 3047160

IUPAC1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride
SMILESCOc1ccc2c(c1OC)CCOC2CN1CCCCC1.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-19-15-7-6-13-14(17(15)20-2)8-11-21-16(13)12-18-9-4-3-5-10-18;/h6-7,16H,3-5,8-12H2,1-2H3;1H
InChIKeyWSXHCWAVHWXBQW-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.23
Rot. Bonds4

About 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride

1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride (PubChem CID 3047160) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride
PubChem CID3047160
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride
SMILESCOc1ccc2c(c1OC)CCOC2CN1CCCCC1.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-19-15-7-6-13-14(17(15)20-2)8-11-21-16(13)12-18-9-4-3-5-10-18;/h6-7,16H,3-5,8-12H2,1-2H3;1H
InChIKeyWSXHCWAVHWXBQW-UHFFFAOYSA-N
XLogP3.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride?
The IUPAC name of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride (CID 3047160) is 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride?
The canonical SMILES for 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride is COc1ccc2c(c1OC)CCOC2CN1CCCCC1.Cl.
What is the InChIKey of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride?
The InChIKey is WSXHCWAVHWXBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c1-19-15-7-6-13-14(17(15)20-2)8-11-21-16(13)12-18-9-4-3-5-10-18;/h6-7,16H,3-5,8-12H2,1-2H3;1H.
What are the key properties of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride?
1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]piperidine;hydrochloride is sourced from PubChem (CID 3047160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).