6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione

C20H27NO4 — CID 58764056

IUPAC6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c(OC)cn1
InChIInChI=1S/C20H27NO4/c1-3-16-10-14(18(24-2)13-21-16)8-9-20(15-6-4-5-7-15)12-17(22)11-19(23)25-20/h10,13,15H,3-9,11-12H2,1-2H3
InChIKeyQNNFTPCXIUQRCM-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.42
Rot. Bonds6

About 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione (PubChem CID 58764056) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione
PubChem CID58764056
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c(OC)cn1
InChIInChI=1S/C20H27NO4/c1-3-16-10-14(18(24-2)13-21-16)8-9-20(15-6-4-5-7-15)12-17(22)11-19(23)25-20/h10,13,15H,3-9,11-12H2,1-2H3
InChIKeyQNNFTPCXIUQRCM-UHFFFAOYSA-N
XLogP3.42
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Amphichoterpenoid B
CID 170989399
Amphichoterpenoid C
CID 170989400
Pyridin-2-ylmethyl 2-(3-methoxyphenyl)acetate
CID 75412922
(4S)-4-[5-(fluoromethoxy)-2-pyridinyl]-1-(4-propan-2-ylphenyl)pentan-2-one
CID 58255299
3-[5-Methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 67959258
3-O-tert-butyl 1-O-methyl 2-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioate
CID 68992691
3-O-tert-butyl 1-O-methyl (2S)-2-[[5-methoxy-6-(trifluoromethyl)pyridin-3-yl]methyl]propanedioate
CID 68992692
2-[[5-Methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 68994865
6-Cyclopentyl-6-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]oxane-2,4-dione
CID 91329859
Ethyl 1-fluoro-4-(5-methoxy-3-methyl-2-pyridinyl)cycloheptane-1-carboxylate
CID 124019854
Ethyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-4-methoxycyclohexane-1-carboxylate
CID 134465923
1-Fluorobutyl 4-amino-3-(3-methoxy-2-pyridinyl)butanoate
CID 146368497

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione (CID 58764056) is 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c(OC)cn1.
What is the InChIKey of 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione?
The InChIKey is QNNFTPCXIUQRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-16-10-14(18(24-2)13-21-16)8-9-20(15-6-4-5-7-15)12-17(22)11-19(23)25-20/h10,13,15H,3-9,11-12H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione has a molecular weight of 345.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 58764056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).