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

C21H31N3O5S — CID 18395687

IUPAC(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-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)c3ccc(CN4CCCCC4)o3)[C@H]12
InChIInChI=1S/C21H31N3O5S/c1-14(2)18-19-16(24(21(18)26)30(3,27)28)9-12-23(19)20(25)17-8-7-15(29-17)13-22-10-5-4-6-11-22/h7-8,14,16,18-19H,4-6,9-13H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyRQFHIQFIZQMAHO-UHOSZYNNSA-N
MW437.56 g/mol
LogP1.92
Rot. Bonds5

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

(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395687) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-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-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395687
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-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)c3ccc(CN4CCCCC4)o3)[C@H]12
InChIInChI=1S/C21H31N3O5S/c1-14(2)18-19-16(24(21(18)26)30(3,27)28)9-12-23(19)20(25)17-8-7-15(29-17)13-22-10-5-4-6-11-22/h7-8,14,16,18-19H,4-6,9-13H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyRQFHIQFIZQMAHO-UHOSZYNNSA-N
XLogP1.92
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-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-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395687) is (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-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-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-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-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-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)c3ccc(CN4CCCCC4)o3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is RQFHIQFIZQMAHO-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-14(2)18-19-16(24(21(18)26)30(3,27)28)9-12-23(19)20(25)17-8-7-15(29-17)13-22-10-5-4-6-11-22/h7-8,14,16,18-19H,4-6,9-13H2,1-3H3/t16-,18+,19-/m0/s1.
What are the key properties of (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 437.56 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).