1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one

C20H26N4O4S — CID 138384710

IUPAC1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC2CN(Cc3cnc[nH]3)CC2(CO)C1
InChIInChI=1S/C20H26N4O4S/c25-14-20-12-23(11-17-8-21-15-22-17)9-16(20)10-24(13-20)19(26)6-7-29(27,28)18-4-2-1-3-5-18/h1-5,8,15-16,25H,6-7,9-14H2,(H,21,22)
InChIKeyRUKVXJAHRITDJE-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.53
Rot. Bonds7

About 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one

1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one (PubChem CID 138384710) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
PubChem CID138384710
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC2CN(Cc3cnc[nH]3)CC2(CO)C1
InChIInChI=1S/C20H26N4O4S/c25-14-20-12-23(11-17-8-21-15-22-17)9-16(20)10-24(13-20)19(26)6-7-29(27,28)18-4-2-1-3-5-18/h1-5,8,15-16,25H,6-7,9-14H2,(H,21,22)
InChIKeyRUKVXJAHRITDJE-UHFFFAOYSA-N
XLogP0.53
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one with MolForge

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Related Compounds

[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
CID 137343800
1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
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4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one?
The IUPAC name of 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one (CID 138384710) is 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one?
The canonical SMILES for 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CC2CN(Cc3cnc[nH]3)CC2(CO)C1.
What is the InChIKey of 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one?
The InChIKey is RUKVXJAHRITDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c25-14-20-12-23(11-17-8-21-15-22-17)9-16(20)10-24(13-20)19(26)6-7-29(27,28)18-4-2-1-3-5-18/h1-5,8,15-16,25H,6-7,9-14H2,(H,21,22).
What are the key properties of 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one?
1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one has a molecular weight of 418.52 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one is sourced from PubChem (CID 138384710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).