(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid

C21H33N3O8 — CID 155875346

IUPAC(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid
SMILESCOc1ccc(C(=O)N2CC3OCCN(CCN(C)C)C3C2)c(OC)c1.O=CO.O=CO
InChIInChI=1S/C19H29N3O4.2CH2O2/c1-20(2)7-8-21-9-10-26-18-13-22(12-16(18)21)19(23)15-6-5-14(24-3)11-17(15)25-4;2*2-1-3/h5-6,11,16,18H,7-10,12-13H2,1-4H3;2*1H,(H,2,3)
InChIKeyOBSBFFZNRYBTKZ-UHFFFAOYSA-N
MW455.51 g/mol
LogP0.19
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid

(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid (PubChem CID 155875346) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid
PubChem CID155875346
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid
SMILESCOc1ccc(C(=O)N2CC3OCCN(CCN(C)C)C3C2)c(OC)c1.O=CO.O=CO
InChIInChI=1S/C19H29N3O4.2CH2O2/c1-20(2)7-8-21-9-10-26-18-13-22(12-16(18)21)19(23)15-6-5-14(24-3)11-17(15)25-4;2*2-1-3/h5-6,11,16,18H,7-10,12-13H2,1-4H3;2*1H,(H,2,3)
InChIKeyOBSBFFZNRYBTKZ-UHFFFAOYSA-N
XLogP0.19
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155875347
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
2-[(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
CID 97377395
(2,4-dimethoxyphenyl)-[3-[(dimethylamino)methyl]morpholin-4-yl]methanone;formic acid
CID 71785900
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 171694381
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70787969

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid (CID 155875346) is (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid is COc1ccc(C(=O)N2CC3OCCN(CCN(C)C)C3C2)c(OC)c1.O=CO.O=CO.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid?
The InChIKey is OBSBFFZNRYBTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4.2CH2O2/c1-20(2)7-8-21-9-10-26-18-13-22(12-16(18)21)19(23)15-6-5-14(24-3)11-17(15)25-4;2*2-1-3/h5-6,11,16,18H,7-10,12-13H2,1-4H3;2*1H,(H,2,3).
What are the key properties of (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid?
(2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid has a molecular weight of 455.51 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone;formic acid is sourced from PubChem (CID 155875346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).