(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C21H28N4O5S — CID 170784906

IUPAC(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)nc1
InChIInChI=1S/C21H28N4O5S/c1-31(28,29)16-3-2-15(22-9-16)6-14-7-21(8-14)12-25(13-21)20(27)24-5-4-18-17(10-24)23-19(26)11-30-18/h2-3,9,14,17-18H,4-8,10-13H2,1H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyIOVVZRSBCGMKOL-MSOLQXFVSA-N
MW448.55 g/mol
LogP0.45
Rot. Bonds3

About (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 170784906) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID170784906
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)nc1
InChIInChI=1S/C21H28N4O5S/c1-31(28,29)16-3-2-15(22-9-16)6-14-7-21(8-14)12-25(13-21)20(27)24-5-4-18-17(10-24)23-19(26)11-30-18/h2-3,9,14,17-18H,4-8,10-13H2,1H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyIOVVZRSBCGMKOL-MSOLQXFVSA-N
XLogP0.45
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(4aR,8aS)-6-[6-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784922
(4aR,8aS)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160531
(4aR,8aS)-6-[6-[[5-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784841
(4aR,8aS)-6-(6-phenylmethoxy-2-azaspiro[3.3]heptane-2-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 171100317
(4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174317549
6-[6-[[2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784711
(4aR,8aS)-6-[6-[[2-oxo-4-[1-(trifluoromethyl)cyclopropyl]-1-pyridinyl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784830
(4aR,8aS)-6-[6-[(1S)-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784899
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017
(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 153259398
[6-(4-methylsulfonylphenyl)-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975142
(4aR,8aS)-6-[4-[(3-methylsulfonylphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 148532143

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 170784906) is (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CS(=O)(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)nc1.
What is the InChIKey of (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is IOVVZRSBCGMKOL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-31(28,29)16-3-2-15(22-9-16)6-14-7-21(8-14)12-25(13-21)20(27)24-5-4-18-17(10-24)23-19(26)11-30-18/h2-3,9,14,17-18H,4-8,10-13H2,1H3,(H,23,26)/t17-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 448.55 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 170784906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).