1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone

C22H30N4O2 — CID 138382232

IUPAC1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone
SMILESCc1ccc(CN2CC3CN(C(=O)Cc4cccnc4)CC3(CN(C)C)C2)o1
InChIInChI=1S/C22H30N4O2/c1-17-6-7-20(28-17)13-25-11-19-12-26(16-22(19,15-25)14-24(2)3)21(27)9-18-5-4-8-23-10-18/h4-8,10,19H,9,11-16H2,1-3H3
InChIKeyBEJIOMYQLMADLR-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.05
Rot. Bonds6

About 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone

1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone (PubChem CID 138382232) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone
PubChem CID138382232
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone
SMILESCc1ccc(CN2CC3CN(C(=O)Cc4cccnc4)CC3(CN(C)C)C2)o1
InChIInChI=1S/C22H30N4O2/c1-17-6-7-20(28-17)13-25-11-19-12-26(16-22(19,15-25)14-24(2)3)21(27)9-18-5-4-8-23-10-18/h4-8,10,19H,9,11-16H2,1-3H3
InChIKeyBEJIOMYQLMADLR-UHFFFAOYSA-N
XLogP2.05
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

(3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155843171
[3a-[(dimethylamino)methyl]-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 138382749
1-[4-[(5-methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one
CID 131919477
1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone
CID 171142799
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-pyridin-3-ylethanone
CID 129485565
N-methyl-1-[6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 118747039
(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155844740
(3aR,6aR)-2-(oxan-4-yl)-5-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896725
2-[5-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155844147
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 115276739
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72881866

Frequently Asked Questions

What is the IUPAC name of 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone (CID 138382232) is 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone is Cc1ccc(CN2CC3CN(C(=O)Cc4cccnc4)CC3(CN(C)C)C2)o1.
What is the InChIKey of 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone?
The InChIKey is BEJIOMYQLMADLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17-6-7-20(28-17)13-25-11-19-12-26(16-22(19,15-25)14-24(2)3)21(27)9-18-5-4-8-23-10-18/h4-8,10,19H,9,11-16H2,1-3H3.
What are the key properties of 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone?
1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone has a molecular weight of 382.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-[(dimethylamino)methyl]-2-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 138382232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).