6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride

C25H38ClNO6 — CID 20541860

IUPAC6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride
SMILESCC(C)C(=O)O.CC(C)C(=O)O.CC1CCCCN1Cc1ccc2cc(O)c(O)cc2c1.Cl
InChIInChI=1S/C17H21NO2.2C4H8O2.ClH/c1-12-4-2-3-7-18(12)11-13-5-6-14-9-16(19)17(20)10-15(14)8-13;2*1-3(2)4(5)6;/h5-6,8-10,12,19-20H,2-4,7,11H2,1H3;2*3H,1-2H3,(H,5,6);1H
InChIKeyJBZVRQFGHRRIEI-UHFFFAOYSA-N
MW484.03 g/mol
LogP5.50
Rot. Bonds4

About 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride

6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride (PubChem CID 20541860) has the molecular formula C25H38ClNO6 and a molecular weight of 484.03 g/mol. Its IUPAC name is 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride.

Molecular Properties

Compound Name6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride
PubChem CID20541860
Molecular FormulaC25H38ClNO6
Molecular Weight484.03 g/mol
Exact Mass483.24
IUPAC Name6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride
SMILESCC(C)C(=O)O.CC(C)C(=O)O.CC1CCCCN1Cc1ccc2cc(O)c(O)cc2c1.Cl
InChIInChI=1S/C17H21NO2.2C4H8O2.ClH/c1-12-4-2-3-7-18(12)11-13-5-6-14-9-16(19)17(20)10-15(14)8-13;2*1-3(2)4(5)6;/h5-6,8-10,12,19-20H,2-4,7,11H2,1H3;2*3H,1-2H3,(H,5,6);1H
InChIKeyJBZVRQFGHRRIEI-UHFFFAOYSA-N
XLogP5.50
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.03
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 86990672
1-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanol
CID 82165998
[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride
CID 70551238
5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride
CID 171134030
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
5-[[(2R)-2-methylpiperidin-1-yl]methyl]furan-2-carboxylic acid
CID 42233591
4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
CID 165458505
2-[5-hydroxy-2-[(2-methylpiperidin-1-yl)methyl]-4-oxo-1-pyridinyl]propanoic acid
CID 82218083
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970904

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride?
The IUPAC name of 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride (CID 20541860) is 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride.
What is the SMILES notation for 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride?
The canonical SMILES for 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride is CC(C)C(=O)O.CC(C)C(=O)O.CC1CCCCN1Cc1ccc2cc(O)c(O)cc2c1.Cl.
What is the InChIKey of 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride?
The InChIKey is JBZVRQFGHRRIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.2C4H8O2.ClH/c1-12-4-2-3-7-18(12)11-13-5-6-14-9-16(19)17(20)10-15(14)8-13;2*1-3(2)4(5)6;/h5-6,8-10,12,19-20H,2-4,7,11H2,1H3;2*3H,1-2H3,(H,5,6);1H.
What are the key properties of 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride?
6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride has a molecular weight of 484.03 g/mol, XLogP of 5.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride is sourced from PubChem (CID 20541860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).