[3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone

C23H31N3O2S — CID 138382784

IUPAC[3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCC(C)CN1CC2CN(C(=O)c3ccccc3NCc3cccs3)CC2(CO)C1
InChIInChI=1S/C23H31N3O2S/c1-17(2)11-25-12-18-13-26(15-23(18,14-25)16-27)22(28)20-7-3-4-8-21(20)24-10-19-6-5-9-29-19/h3-9,17-18,24,27H,10-16H2,1-2H3
InChIKeyXWQLUJWPPGXXBY-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.38
Rot. Bonds7

About [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone

[3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone (PubChem CID 138382784) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
PubChem CID138382784
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name[3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCC(C)CN1CC2CN(C(=O)c3ccccc3NCc3cccs3)CC2(CO)C1
InChIInChI=1S/C23H31N3O2S/c1-17(2)11-25-12-18-13-26(15-23(18,14-25)16-27)22(28)20-7-3-4-8-21(20)24-10-19-6-5-9-29-19/h3-9,17-18,24,27H,10-16H2,1-2H3
InChIKeyXWQLUJWPPGXXBY-UHFFFAOYSA-N
XLogP3.38
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The IUPAC name of [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone (CID 138382784) is [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone is CC(C)CN1CC2CN(C(=O)c3ccccc3NCc3cccs3)CC2(CO)C1.
What is the InChIKey of [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The InChIKey is XWQLUJWPPGXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17(2)11-25-12-18-13-26(15-23(18,14-25)16-27)22(28)20-7-3-4-8-21(20)24-10-19-6-5-9-29-19/h3-9,17-18,24,27H,10-16H2,1-2H3.
What are the key properties of [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
[3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone has a molecular weight of 413.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 138382784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).