(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C19H26N4O — CID 129378900

IUPAC(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1nn(-c2ccccc2)c(C)c1CN1C[C@@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C19H26N4O/c1-14-17(15(2)23(20-14)16-7-5-4-6-8-16)11-22-12-18-19(13-22)24-10-9-21(18)3/h4-8,18-19H,9-13H2,1-3H3/t18-,19-/m0/s1
InChIKeyHSJLJYHHOHMEDC-OALUTQOASA-N
MW326.44 g/mol
LogP2.00
Rot. Bonds3

About (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 129378900) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID129378900
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1nn(-c2ccccc2)c(C)c1CN1C[C@@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C19H26N4O/c1-14-17(15(2)23(20-14)16-7-5-4-6-8-16)11-22-12-18-19(13-22)24-10-9-21(18)3/h4-8,18-19H,9-13H2,1-3H3/t18-,19-/m0/s1
InChIKeyHSJLJYHHOHMEDC-OALUTQOASA-N
XLogP2.00
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(ethoxymethyl)morpholine
CID 136555263
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[2-(2-methoxyethyl)tetrazol-5-yl]morpholine
CID 155503723
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 94486758
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 56818581
[(3R,4R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769604
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
1-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968586
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 75470933
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dihydroindole
CID 141099377
(4aS,7aR)-4-methyl-6-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 136583893
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-2-phenylbenzamide
CID 6710997

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 129378900) is (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1nn(-c2ccccc2)c(C)c1CN1C[C@@H]2OCCN(C)[C@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is HSJLJYHHOHMEDC-OALUTQOASA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-17(15(2)23(20-14)16-7-5-4-6-8-16)11-22-12-18-19(13-22)24-10-9-21(18)3/h4-8,18-19H,9-13H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 326.44 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 129378900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).