[4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C18H26N4O3 — CID 133137607

IUPAC[4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCN1C[C@@H]2CNC[C@]2(C(=O)N2CCCN(C(=O)c3ccco3)CC2)C1
InChIInChI=1S/C18H26N4O3/c1-20-11-14-10-19-12-18(14,13-20)17(24)22-6-3-5-21(7-8-22)16(23)15-4-2-9-25-15/h2,4,9,14,19H,3,5-8,10-13H2,1H3/t14-,18-/m0/s1
InChIKeyQVFXWSGDVJNJLZ-KSSFIOAISA-N
MW346.43 g/mol
LogP0.11
Rot. Bonds2

About [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 133137607) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID133137607
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name[4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCN1C[C@@H]2CNC[C@]2(C(=O)N2CCCN(C(=O)c3ccco3)CC2)C1
InChIInChI=1S/C18H26N4O3/c1-20-11-14-10-19-12-18(14,13-20)17(24)22-6-3-5-21(7-8-22)16(23)15-4-2-9-25-15/h2,4,9,14,19H,3,5-8,10-13H2,1H3/t14-,18-/m0/s1
InChIKeyQVFXWSGDVJNJLZ-KSSFIOAISA-N
XLogP0.11
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-(furan-2-yl)methanone
CID 97385108
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72868067
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-[(1R,3R,4S)-3-aminobicyclo[2.1.0]pentane-1-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 167944128
furan-2-yl-[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]methanone
CID 110906971
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
furan-2-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185227
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 133137607) is [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is CN1C[C@@H]2CNC[C@]2(C(=O)N2CCCN(C(=O)c3ccco3)CC2)C1.
What is the InChIKey of [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is QVFXWSGDVJNJLZ-KSSFIOAISA-N. The full InChI is InChI=1S/C18H26N4O3/c1-20-11-14-10-19-12-18(14,13-20)17(24)22-6-3-5-21(7-8-22)16(23)15-4-2-9-25-15/h2,4,9,14,19H,3,5-8,10-13H2,1H3/t14-,18-/m0/s1.
What are the key properties of [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 346.43 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS,6aS)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 133137607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).