(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one

C22H29NO4 — CID 14133093

IUPAC(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
SMILESCOC1=CC(=O)N(Cc2ccccc2)[C@H]([C@H]2OC3(CCCCC3)O[C@@H]2C)C1
InChIInChI=1S/C22H29NO4/c1-16-21(27-22(26-16)11-7-4-8-12-22)19-13-18(25-2)14-20(24)23(19)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19,21H,4,7-8,11-13,15H2,1-2H3/t16-,19+,21+/m1/s1
InChIKeyOAJSMNSZCMRYKX-PBEJRMEISA-N
MW371.48 g/mol
LogP3.78
Rot. Bonds4

About (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one

(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one (PubChem CID 14133093) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
PubChem CID14133093
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
SMILESCOC1=CC(=O)N(Cc2ccccc2)[C@H]([C@H]2OC3(CCCCC3)O[C@@H]2C)C1
InChIInChI=1S/C22H29NO4/c1-16-21(27-22(26-16)11-7-4-8-12-22)19-13-18(25-2)14-20(24)23(19)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19,21H,4,7-8,11-13,15H2,1-2H3/t16-,19+,21+/m1/s1
InChIKeyOAJSMNSZCMRYKX-PBEJRMEISA-N
XLogP3.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one with MolForge

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Related Compounds

(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
(Z,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enal
CID 134836022
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
(E,4S)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836025
(2R,3aS)-2-cyclohexyl-4-[(1S)-1-phenylethyl]-3,3a-dihydro-2H-furo[3,2-b]pyrrol-5-one
CID 135018471
(E)-4-[benzyl(methyl)amino]-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 135063082
(Z,4S)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 101778329
N-benzyl-N-(8-methoxy-1,4-dioxaspiro[4.5]decan-7-yl)formamide
CID 155106776
N-benzyl-N-[(2R,3S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 176815958
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
CID 11045666
N-[(3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
CID 11098649
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide
CID 11185702

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one?
The IUPAC name of (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one (CID 14133093) is (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one is COC1=CC(=O)N(Cc2ccccc2)[C@H]([C@H]2OC3(CCCCC3)O[C@@H]2C)C1.
What is the InChIKey of (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one?
The InChIKey is OAJSMNSZCMRYKX-PBEJRMEISA-N. The full InChI is InChI=1S/C22H29NO4/c1-16-21(27-22(26-16)11-7-4-8-12-22)19-13-18(25-2)14-20(24)23(19)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19,21H,4,7-8,11-13,15H2,1-2H3/t16-,19+,21+/m1/s1.
What are the key properties of (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one?
(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one has a molecular weight of 371.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 14133093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).