7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride

C16H20ClNO3 — CID 21159655

IUPAC7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
SMILESCc1cc2ccc(O)c(CN3CCCCC3)c2oc1=O.Cl
InChIInChI=1S/C16H19NO3.ClH/c1-11-9-12-5-6-14(18)13(15(12)20-16(11)19)10-17-7-3-2-4-8-17;/h5-6,9,18H,2-4,7-8,10H2,1H3;1H
InChIKeyUOESGJAUOIFETN-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.21
Rot. Bonds2

About 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride

7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride (PubChem CID 21159655) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
PubChem CID21159655
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
SMILESCc1cc2ccc(O)c(CN3CCCCC3)c2oc1=O.Cl
InChIInChI=1S/C16H19NO3.ClH/c1-11-9-12-5-6-14(18)13(15(12)20-16(11)19)10-17-7-3-2-4-8-17;/h5-6,9,18H,2-4,7-8,10H2,1H3;1H
InChIKeyUOESGJAUOIFETN-UHFFFAOYSA-N
XLogP3.21
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-methyl-8-(morpholin-4-ylmethyl)chromen-2-one;hydrochloride
CID 21159653
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride
CID 21159651
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 136752880
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
7-hydroxy-3,8-dimethylchromen-2-one
CID 5483179
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
CID 7205030

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride?
The IUPAC name of 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride (CID 21159655) is 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride.
What is the SMILES notation for 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride?
The canonical SMILES for 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride is Cc1cc2ccc(O)c(CN3CCCCC3)c2oc1=O.Cl.
What is the InChIKey of 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride?
The InChIKey is UOESGJAUOIFETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.ClH/c1-11-9-12-5-6-14(18)13(15(12)20-16(11)19)10-17-7-3-2-4-8-17;/h5-6,9,18H,2-4,7-8,10H2,1H3;1H.
What are the key properties of 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride?
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride has a molecular weight of 309.79 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride is sourced from PubChem (CID 21159655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).