4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one

C17H21NO4 — CID 54718831

IUPAC4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one
SMILESCc1c(OCC2CCCN(C)C2)ccc2c(O)cc(=O)oc12
InChIInChI=1S/C17H21NO4/c1-11-15(21-10-12-4-3-7-18(2)9-12)6-5-13-14(19)8-16(20)22-17(11)13/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3
InChIKeyBFJUGQPKIKYAOW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.53
Rot. Bonds3

About 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one

4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one (PubChem CID 54718831) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one
PubChem CID54718831
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one
SMILESCc1c(OCC2CCCN(C)C2)ccc2c(O)cc(=O)oc12
InChIInChI=1S/C17H21NO4/c1-11-15(21-10-12-4-3-7-18(2)9-12)6-5-13-14(19)8-16(20)22-17(11)13/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3
InChIKeyBFJUGQPKIKYAOW-UHFFFAOYSA-N
XLogP2.53
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(cyclohexylmethoxy)-4-hydroxy-8-methylchromen-2-one
CID 54704163
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]acetamide
CID 95214572
4-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methylchromen-2-one
CID 54711766
4-methoxy-3-[(1-methylpiperidin-3-yl)methoxy]aniline
CID 57021873
4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
3-[[4-[2-[3,5-dimethyl-4-[(1-methylpiperidin-3-yl)methoxy]phenyl]ethyl]-2,6-dimethylphenoxy]methyl]-1-methylpiperidine
CID 10206804
7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one
CID 146335227
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
CID 39377744

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one?
The IUPAC name of 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one (CID 54718831) is 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one.
What is the SMILES notation for 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one?
The canonical SMILES for 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one is Cc1c(OCC2CCCN(C)C2)ccc2c(O)cc(=O)oc12.
What is the InChIKey of 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one?
The InChIKey is BFJUGQPKIKYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-15(21-10-12-4-3-7-18(2)9-12)6-5-13-14(19)8-16(20)22-17(11)13/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one?
4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one has a molecular weight of 303.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one is sourced from PubChem (CID 54718831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).