(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C20H25N3O2 — CID 97160029

IUPAC(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@H]2CN(Cc3cccc(OCc4ccccn4)c3)C[C@@H]21
InChIInChI=1S/C20H25N3O2/c1-22-9-10-24-20-14-23(13-19(20)22)12-16-5-4-7-18(11-16)25-15-17-6-2-3-8-21-17/h2-8,11,19-20H,9-10,12-15H2,1H3/t19-,20-/m0/s1
InChIKeyMQHXQAMSFKMGCO-PMACEKPBSA-N
MW339.44 g/mol
LogP2.18
Rot. Bonds5

About (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97160029) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97160029
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@H]2CN(Cc3cccc(OCc4ccccn4)c3)C[C@@H]21
InChIInChI=1S/C20H25N3O2/c1-22-9-10-24-20-14-23(13-19(20)22)12-16-5-4-7-18(11-16)25-15-17-6-2-3-8-21-17/h2-8,11,19-20H,9-10,12-15H2,1H3/t19-,20-/m0/s1
InChIKeyMQHXQAMSFKMGCO-PMACEKPBSA-N
XLogP2.18
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Related Compounds

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2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126786698
1-[(2R)-4-methylmorpholin-2-yl]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]methanamine
CID 95302096
2-[[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 146037998
[(3S,6R)-6-(dimethylamino)-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]azepan-3-yl]methanol
CID 171908272
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129458176
4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 56872361
(5S)-3-methyl-7-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95869955
(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
CID 125023104
2-[[3-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 99960236

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97160029) is (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCO[C@H]2CN(Cc3cccc(OCc4ccccn4)c3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is MQHXQAMSFKMGCO-PMACEKPBSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-9-10-24-20-14-23(13-19(20)22)12-16-5-4-7-18(11-16)25-15-17-6-2-3-8-21-17/h2-8,11,19-20H,9-10,12-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 339.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-methyl-6-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97160029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).