7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one

C17H21NO2 — CID 943259

IUPAC7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one
SMILESCc1ccc2c(CN3CCCCC3)cc(=O)oc2c1C
InChIInChI=1S/C17H21NO2/c1-12-6-7-15-14(11-18-8-4-3-5-9-18)10-16(19)20-17(15)13(12)2/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyBBZDVNGYXPAOHO-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.40
Rot. Bonds2

About 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one

7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 943259) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID943259
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one
SMILESCc1ccc2c(CN3CCCCC3)cc(=O)oc2c1C
InChIInChI=1S/C17H21NO2/c1-12-6-7-15-14(11-18-8-4-3-5-9-18)10-16(19)20-17(15)13(12)2/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyBBZDVNGYXPAOHO-UHFFFAOYSA-N
XLogP3.40
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one (CID 943259) is 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one is Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is BBZDVNGYXPAOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-6-7-15-14(11-18-8-4-3-5-9-18)10-16(19)20-17(15)13(12)2/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one?
7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 943259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).