(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C18H31N3O4S — CID 54442855

IUPAC(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCC3CCCNC3)[C@H]12
InChIInChI=1S/C18H31N3O4S/c1-12(2)16-17-14(21(18(16)23)26(3,24)25)8-10-20(17)15(22)7-6-13-5-4-9-19-11-13/h12-14,16-17,19H,4-11H2,1-3H3/t13?,14-,16+,17-/m0/s1
InChIKeyWPJJCIZFGBJDIX-NXOUSBOSSA-N
MW385.53 g/mol
LogP0.81
Rot. Bonds5

About (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 54442855) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID54442855
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCC3CCCNC3)[C@H]12
InChIInChI=1S/C18H31N3O4S/c1-12(2)16-17-14(21(18(16)23)26(3,24)25)8-10-20(17)15(22)7-6-13-5-4-9-19-11-13/h12-14,16-17,19H,4-11H2,1-3H3/t13?,14-,16+,17-/m0/s1
InChIKeyWPJJCIZFGBJDIX-NXOUSBOSSA-N
XLogP0.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 54442855) is (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCC3CCCNC3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is WPJJCIZFGBJDIX-NXOUSBOSSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-12(2)16-17-14(21(18(16)23)26(3,24)25)8-10-20(17)15(22)7-6-13-5-4-9-19-11-13/h12-14,16-17,19H,4-11H2,1-3H3/t13?,14-,16+,17-/m0/s1.
What are the key properties of (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 385.53 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 54442855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).