(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

C17H25N3O3S — CID 98897662

IUPAC(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1cccc(CN2CC[C@@H]3OCCN(S(=O)(=O)C4CC4)[C@H]3C2)n1
InChIInChI=1S/C17H25N3O3S/c1-13-3-2-4-14(18-13)11-19-8-7-17-16(12-19)20(9-10-23-17)24(21,22)15-5-6-15/h2-4,15-17H,5-12H2,1H3/t16-,17-/m0/s1
InChIKeyFSILFNHKHWJVLT-IRXDYDNUSA-N
MW351.47 g/mol
LogP1.16
Rot. Bonds4

About (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine

(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (PubChem CID 98897662) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
PubChem CID98897662
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
SMILESCc1cccc(CN2CC[C@@H]3OCCN(S(=O)(=O)C4CC4)[C@H]3C2)n1
InChIInChI=1S/C17H25N3O3S/c1-13-3-2-4-14(18-13)11-19-8-7-17-16(12-19)20(9-10-23-17)24(21,22)15-5-6-15/h2-4,15-17H,5-12H2,1H3/t16-,17-/m0/s1
InChIKeyFSILFNHKHWJVLT-IRXDYDNUSA-N
XLogP1.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine with MolForge

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Related Compounds

1-cyclopropylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690004
[(4R,4aR,8aR)-6-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97367105
4-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 79260870
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367019
(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896704
(4aS,8aS)-6-[(2-fluoro-5-methylphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895632
6-[(6-methyl-2-pyridinyl)methoxymethyl]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131651503
1-[(6-methyl-2-pyridinyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918772
(4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124522216
2-methyl-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 74234895
(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 124844766
1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 11160034

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine (CID 98897662) is (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is Cc1cccc(CN2CC[C@@H]3OCCN(S(=O)(=O)C4CC4)[C@H]3C2)n1.
What is the InChIKey of (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
The InChIKey is FSILFNHKHWJVLT-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-13-3-2-4-14(18-13)11-19-8-7-17-16(12-19)20(9-10-23-17)24(21,22)15-5-6-15/h2-4,15-17H,5-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine?
(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine has a molecular weight of 351.47 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine is sourced from PubChem (CID 98897662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).