5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one

C17H20N2O4 — CID 125141713

IUPAC5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one
SMILESCOc1coc(C(=O)N2CCCC[C@H]2c2cccn2C)cc1=O
InChIInChI=1S/C17H20N2O4/c1-18-8-5-7-12(18)13-6-3-4-9-19(13)17(21)15-10-14(20)16(22-2)11-23-15/h5,7-8,10-11,13H,3-4,6,9H2,1-2H3/t13-/m0/s1
InChIKeySPIUFBPJYLSTIX-ZDUSSCGKSA-N
MW316.36 g/mol
LogP2.35
Rot. Bonds3

About 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one

5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one (PubChem CID 125141713) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one
PubChem CID125141713
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one
SMILESCOc1coc(C(=O)N2CCCC[C@H]2c2cccn2C)cc1=O
InChIInChI=1S/C17H20N2O4/c1-18-8-5-7-12(18)13-6-3-4-9-19(13)17(21)15-10-14(20)16(22-2)11-23-15/h5,7-8,10-11,13H,3-4,6,9H2,1-2H3/t13-/m0/s1
InChIKeySPIUFBPJYLSTIX-ZDUSSCGKSA-N
XLogP2.35
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
CID 51111076
5-methoxy-2-[(2S)-2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]pyran-4-one
CID 97203173
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
5-methoxy-2-[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyran-4-one
CID 97201209
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 112827184
(2-methoxy-3-pyridinyl)-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 56790980
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one (CID 125141713) is 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one is COc1coc(C(=O)N2CCCC[C@H]2c2cccn2C)cc1=O.
What is the InChIKey of 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one?
The InChIKey is SPIUFBPJYLSTIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-18-8-5-7-12(18)13-6-3-4-9-19(13)17(21)15-10-14(20)16(22-2)11-23-15/h5,7-8,10-11,13H,3-4,6,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one?
5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one has a molecular weight of 316.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one is sourced from PubChem (CID 125141713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).