8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one

C24H27NO3 — CID 110275680

IUPAC8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2c(CN3CC(C)CC(C)C3)c(O)ccc12
InChIInChI=1S/C24H27NO3/c1-15-11-16(2)13-25(12-15)14-20-21(26)10-9-19-17(3)22(24(27)28-23(19)20)18-7-5-4-6-8-18/h4-10,15-16,26H,11-14H2,1-3H3
InChIKeyTURACDBAQBHKFY-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.95
Rot. Bonds3

About 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one

8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one (PubChem CID 110275680) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one.

Molecular Properties

Compound Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one
PubChem CID110275680
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2c(CN3CC(C)CC(C)C3)c(O)ccc12
InChIInChI=1S/C24H27NO3/c1-15-11-16(2)13-25(12-15)14-20-21(26)10-9-19-17(3)22(24(27)28-23(19)20)18-7-5-4-6-8-18/h4-10,15-16,26H,11-14H2,1-3H3
InChIKeyTURACDBAQBHKFY-UHFFFAOYSA-N
XLogP4.95
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one?
The IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one (CID 110275680) is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one.
What is the SMILES notation for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one?
The canonical SMILES for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one is Cc1c(-c2ccccc2)c(=O)oc2c(CN3CC(C)CC(C)C3)c(O)ccc12.
What is the InChIKey of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one?
The InChIKey is TURACDBAQBHKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-15-11-16(2)13-25(12-15)14-20-21(26)10-9-19-17(3)22(24(27)28-23(19)20)18-7-5-4-6-8-18/h4-10,15-16,26H,11-14H2,1-3H3.
What are the key properties of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one?
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one has a molecular weight of 377.48 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one is sourced from PubChem (CID 110275680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).