3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone

C15H25NO2 — CID 102646949

IUPAC3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone
SMILESCN(C)C1(C(=O)C2=CCCCO2)CCCCCC1
InChIInChI=1S/C15H25NO2/c1-16(2)15(10-6-3-4-7-11-15)14(17)13-9-5-8-12-18-13/h9H,3-8,10-12H2,1-2H3
InChIKeyAQEUUPWQFMUBGT-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.90
Rot. Bonds3

About 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone

3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone (PubChem CID 102646949) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone
PubChem CID102646949
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone
SMILESCN(C)C1(C(=O)C2=CCCCO2)CCCCCC1
InChIInChI=1S/C15H25NO2/c1-16(2)15(10-6-3-4-7-11-15)14(17)13-9-5-8-12-18-13/h9H,3-8,10-12H2,1-2H3
InChIKeyAQEUUPWQFMUBGT-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone?
The IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone (CID 102646949) is 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone is CN(C)C1(C(=O)C2=CCCCO2)CCCCCC1.
What is the InChIKey of 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone?
The InChIKey is AQEUUPWQFMUBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-16(2)15(10-6-3-4-7-11-15)14(17)13-9-5-8-12-18-13/h9H,3-8,10-12H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone?
3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone has a molecular weight of 251.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-6-yl-[1-(dimethylamino)cycloheptyl]methanone is sourced from PubChem (CID 102646949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).