5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one

C16H23NO5 — CID 97198177

IUPAC5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one
SMILESCOCCC[C@@H]1CCCN(C(=O)c2cc(=O)c(OC)co2)C1
InChIInChI=1S/C16H23NO5/c1-20-8-4-6-12-5-3-7-17(10-12)16(19)14-9-13(18)15(21-2)11-22-14/h9,11-12H,3-8,10H2,1-2H3/t12-/m0/s1
InChIKeyASHXPEHQEYVZAL-LBPRGKRZSA-N
MW309.36 g/mol
LogP1.93
Rot. Bonds6

About 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one

5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one (PubChem CID 97198177) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one
PubChem CID97198177
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one
SMILESCOCCC[C@@H]1CCCN(C(=O)c2cc(=O)c(OC)co2)C1
InChIInChI=1S/C16H23NO5/c1-20-8-4-6-12-5-3-7-17(10-12)16(19)14-9-13(18)15(21-2)11-22-14/h9,11-12H,3-8,10H2,1-2H3/t12-/m0/s1
InChIKeyASHXPEHQEYVZAL-LBPRGKRZSA-N
XLogP1.93
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{[2-(cyclohexylmethyl)-4-morpholinyl]methyl}-5-methoxy-4H-pyran-4-one
CID 56863756
5-methoxy-2-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4H-pyran-4-one
CID 56864911
2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one
CID 70754945
5-methoxy-2-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4H-pyran-4-one
CID 72887461
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-4H-pyran-2-carboxamide
CID 72890788
2-[[(2R)-2-(cyclohexylmethyl)morpholin-4-yl]methyl]-5-methoxypyran-4-one
CID 95445093
2-[[(2S)-2-(cyclohexylmethyl)morpholin-4-yl]methyl]-5-methoxypyran-4-one
CID 95445094
2-[(3S)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
CID 97137511
2-[(3R)-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methylpyran-4-one
CID 97137512
5-methoxy-2-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one
CID 97198178
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyran-2-carboxamide
CID 97277691
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyran-2-carboxamide
CID 97277692

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one (CID 97198177) is 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one is COCCC[C@@H]1CCCN(C(=O)c2cc(=O)c(OC)co2)C1.
What is the InChIKey of 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one?
The InChIKey is ASHXPEHQEYVZAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO5/c1-20-8-4-6-12-5-3-7-17(10-12)16(19)14-9-13(18)15(21-2)11-22-14/h9,11-12H,3-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one?
5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one has a molecular weight of 309.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(3S)-3-(3-methoxypropyl)piperidine-1-carbonyl]pyran-4-one is sourced from PubChem (CID 97198177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).