(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride

C19H32ClN3O4S — CID 70083250

IUPAC(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)C=CCN3CCCCC3)C[C@H]12.Cl
InChIInChI=1S/C19H31N3O4S.ClH/c1-3-8-15-16-13-21(14-17(16)22(19(15)24)27(2,25)26)18(23)9-7-12-20-10-5-4-6-11-20;/h7,9,15-17H,3-6,8,10-14H2,1-2H3;1H/t15-,16-,17+;/m1./s1
InChIKeyDZQVQRNTNDKZTF-QEFLZESTSA-N
MW434.00 g/mol
LogP1.50
Rot. Bonds6

About (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride

(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride (PubChem CID 70083250) has the molecular formula C19H32ClN3O4S and a molecular weight of 434.00 g/mol. Its IUPAC name is (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride
PubChem CID70083250
Molecular FormulaC19H32ClN3O4S
Molecular Weight434.00 g/mol
Exact Mass433.18
IUPAC Name(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)C=CCN3CCCCC3)C[C@H]12.Cl
InChIInChI=1S/C19H31N3O4S.ClH/c1-3-8-15-16-13-21(14-17(16)22(19(15)24)27(2,25)26)18(23)9-7-12-20-10-5-4-6-11-20;/h7,9,15-17H,3-6,8,10-14H2,1-2H3;1H/t15-,16-,17+;/m1./s1
InChIKeyDZQVQRNTNDKZTF-QEFLZESTSA-N
XLogP1.50
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.00
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride?
The IUPAC name of (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride (CID 70083250) is (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride.
What is the SMILES notation for (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride?
The canonical SMILES for (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride is CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)C=CCN3CCCCC3)C[C@H]12.Cl.
What is the InChIKey of (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride?
The InChIKey is DZQVQRNTNDKZTF-QEFLZESTSA-N. The full InChI is InChI=1S/C19H31N3O4S.ClH/c1-3-8-15-16-13-21(14-17(16)22(19(15)24)27(2,25)26)18(23)9-7-12-20-10-5-4-6-11-20;/h7,9,15-17H,3-6,8,10-14H2,1-2H3;1H/t15-,16-,17+;/m1./s1.
What are the key properties of (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride?
(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride has a molecular weight of 434.00 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride is sourced from PubChem (CID 70083250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).