1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C18H26N2O4 — CID 133129821

IUPAC1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2C[C@H]3CCN(C)[C@H]3C2)cc(OC)c1OC
InChIInChI=1S/C18H26N2O4/c1-19-6-5-13-10-20(11-14(13)19)17(21)9-12-7-15(22-2)18(24-4)16(8-12)23-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyDYDUHVYHGPDKBF-KGLIPLIRSA-N
MW334.42 g/mol
LogP1.42
Rot. Bonds5

About 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 133129821) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID133129821
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2C[C@H]3CCN(C)[C@H]3C2)cc(OC)c1OC
InChIInChI=1S/C18H26N2O4/c1-19-6-5-13-10-20(11-14(13)19)17(21)9-12-7-15(22-2)18(24-4)16(8-12)23-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyDYDUHVYHGPDKBF-KGLIPLIRSA-N
XLogP1.42
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 133129821) is 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2C[C@H]3CCN(C)[C@H]3C2)cc(OC)c1OC.
What is the InChIKey of 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is DYDUHVYHGPDKBF-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19-6-5-13-10-20(11-14(13)19)17(21)9-12-7-15(22-2)18(24-4)16(8-12)23-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 334.42 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 133129821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).