1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

C19H29N3O2 — CID 134071370

IUPAC1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC2CN(Cc3ccc(N(C)C)cc3)CC2C1
InChIInChI=1S/C19H29N3O2/c1-20(2)18-6-4-15(5-7-18)10-21-11-16-13-22(14-17(16)12-21)19(23)8-9-24-3/h4-7,16-17H,8-14H2,1-3H3
InChIKeyTUVHSYCHEXMQSS-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.68
Rot. Bonds6

About 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one

1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (PubChem CID 134071370) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
PubChem CID134071370
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC2CN(Cc3ccc(N(C)C)cc3)CC2C1
InChIInChI=1S/C19H29N3O2/c1-20(2)18-6-4-15(5-7-18)10-21-11-16-13-22(14-17(16)12-21)19(23)8-9-24-3/h4-7,16-17H,8-14H2,1-3H3
InChIKeyTUVHSYCHEXMQSS-UHFFFAOYSA-N
XLogP1.68
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one (CID 134071370) is 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC2CN(Cc3ccc(N(C)C)cc3)CC2C1.
What is the InChIKey of 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
The InChIKey is TUVHSYCHEXMQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20(2)18-6-4-15(5-7-18)10-21-11-16-13-22(14-17(16)12-21)19(23)8-9-24-3/h4-7,16-17H,8-14H2,1-3H3.
What are the key properties of 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one?
1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(dimethylamino)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 134071370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).