(3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C20H31N5O4S — CID 91916113

IUPAC(3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(C)N1CCC(CCN2C(=O)[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C2=O)CC1
InChIInChI=1S/C20H31N5O4S/c1-14(2)23-7-4-15(5-8-23)6-9-25-19(26)16-10-24(11-17(16)20(25)27)30(28,29)18-12-22(3)13-21-18/h12-17H,4-11H2,1-3H3/t16-,17+
InChIKeyWTMHBMMHFKOUMK-CALCHBBNSA-N
MW437.57 g/mol
LogP0.54
Rot. Bonds6

About (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916113) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916113
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Name(3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(C)N1CCC(CCN2C(=O)[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C2=O)CC1
InChIInChI=1S/C20H31N5O4S/c1-14(2)23-7-4-15(5-8-23)6-9-25-19(26)16-10-24(11-17(16)20(25)27)30(28,29)18-12-22(3)13-21-18/h12-17H,4-11H2,1-3H3/t16-,17+
InChIKeyWTMHBMMHFKOUMK-CALCHBBNSA-N
XLogP0.54
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916113) is (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CC(C)N1CCC(CCN2C(=O)[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C2=O)CC1.
What is the InChIKey of (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is WTMHBMMHFKOUMK-CALCHBBNSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-14(2)23-7-4-15(5-8-23)6-9-25-19(26)16-10-24(11-17(16)20(25)27)30(28,29)18-12-22(3)13-21-18/h12-17H,4-11H2,1-3H3/t16-,17+.
What are the key properties of (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 437.57 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1-methylimidazol-4-yl)sulfonyl-5-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).