(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C20H28N4O2 — CID 124817524

IUPAC(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cccc(COC[C@@H]2C[C@@H]3OCCN(Cc4cnn(C)c4)[C@H]3C2)n1
InChIInChI=1S/C20H28N4O2/c1-15-4-3-5-18(22-15)14-25-13-16-8-19-20(9-16)26-7-6-24(19)12-17-10-21-23(2)11-17/h3-5,10-11,16,19-20H,6-9,12-14H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyLJYIVGUFZUYVMG-VDGAXYAQSA-N
MW356.47 g/mol
LogP2.32
Rot. Bonds6

About (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124817524) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124817524
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cccc(COC[C@@H]2C[C@@H]3OCCN(Cc4cnn(C)c4)[C@H]3C2)n1
InChIInChI=1S/C20H28N4O2/c1-15-4-3-5-18(22-15)14-25-13-16-8-19-20(9-16)26-7-6-24(19)12-17-10-21-23(2)11-17/h3-5,10-11,16,19-20H,6-9,12-14H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyLJYIVGUFZUYVMG-VDGAXYAQSA-N
XLogP2.32
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aR,6S,7aS)-6-[(6-methyl-2-pyridinyl)methoxymethyl]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124794352
6-[(6-methyl-2-pyridinyl)methoxymethyl]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131651503
N,N-dimethyl-2-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]acetamide
CID 131641887
2-[[(4aR,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-N,N-dimethylacetamide
CID 98815906
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459159
(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 155878449
(4aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131654225
(4aS,6S,7aR)-6-(pyridin-3-ylmethoxymethyl)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403810
(4aR,7aR)-4-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144995
(4aS,7aS)-6-(4-methoxyphenyl)sulfonyl-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 125256334
(4aR,7aR)-6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-4-pyridin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133140601
5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647231

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124817524) is (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1cccc(COC[C@@H]2C[C@@H]3OCCN(Cc4cnn(C)c4)[C@H]3C2)n1.
What is the InChIKey of (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is LJYIVGUFZUYVMG-VDGAXYAQSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-4-3-5-18(22-15)14-25-13-16-8-19-20(9-16)26-7-6-24(19)12-17-10-21-23(2)11-17/h3-5,10-11,16,19-20H,6-9,12-14H2,1-2H3/t16-,19-,20-/m0/s1.
What are the key properties of (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 356.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-4-[(1-methylpyrazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124817524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).