N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide

C22H32N4O3 — CID 137339113

IUPACN-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC2CN(C(=O)CCc3ccccc3)CC2(CN(C)C)C1
InChIInChI=1S/C22H32N4O3/c1-17(27)23-11-21(29)26-13-19-12-25(15-22(19,16-26)14-24(2)3)20(28)10-9-18-7-5-4-6-8-18/h4-8,19H,9-16H2,1-3H3,(H,23,27)
InChIKeyRRFYYMQTIMFKOU-UHFFFAOYSA-N
MW400.52 g/mol
LogP0.60
Rot. Bonds7

About N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide

N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide (PubChem CID 137339113) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
PubChem CID137339113
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC2CN(C(=O)CCc3ccccc3)CC2(CN(C)C)C1
InChIInChI=1S/C22H32N4O3/c1-17(27)23-11-21(29)26-13-19-12-25(15-22(19,16-26)14-24(2)3)20(28)10-9-18-7-5-4-6-8-18/h4-8,19H,9-16H2,1-3H3,(H,23,27)
InChIKeyRRFYYMQTIMFKOU-UHFFFAOYSA-N
XLogP0.60
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide with MolForge

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Related Compounds

N-[2-[(3aS,6aS)-2-[(1-cyclopropylimidazol-2-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 166617149
1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride
CID 171326134
5-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 165424965
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 165425532
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 137345815
(2S)-N,N,1-trimethyl-4-(3-phenylpropanoyl)piperazine-2-carboxamide
CID 124992020
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylpropan-1-one
CID 72696506
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
1-(dimethylamino)-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
CID 84596884

Frequently Asked Questions

What is the IUPAC name of N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide (CID 137339113) is N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CC2CN(C(=O)CCc3ccccc3)CC2(CN(C)C)C1.
What is the InChIKey of N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
The InChIKey is RRFYYMQTIMFKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-17(27)23-11-21(29)26-13-19-12-25(15-22(19,16-26)14-24(2)3)20(28)10-9-18-7-5-4-6-8-18/h4-8,19H,9-16H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide?
N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide has a molecular weight of 400.52 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3a-[(dimethylamino)methyl]-2-(3-phenylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 137339113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).