(3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

C19H30N4O2S — CID 146613422

IUPAC(3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC[C@@]12CNC[C@]1(C)CN(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2
InChIInChI=1S/C19H30N4O2S/c1-18-12-20-13-19(18,2)15-22(14-18)17-6-4-16(5-7-17)21-8-10-23(11-9-21)26(3,24)25/h4-7,20H,8-15H2,1-3H3/t18-,19+
InChIKeyXCINFMUPACQCLT-KDURUIRLSA-N
MW378.54 g/mol
LogP1.20
Rot. Bonds3

About (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 146613422) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID146613422
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name(3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC[C@@]12CNC[C@]1(C)CN(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2
InChIInChI=1S/C19H30N4O2S/c1-18-12-20-13-19(18,2)15-22(14-18)17-6-4-16(5-7-17)21-8-10-23(11-9-21)26(3,24)25/h4-7,20H,8-15H2,1-3H3/t18-,19+
InChIKeyXCINFMUPACQCLT-KDURUIRLSA-N
XLogP1.20
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 146613422) is (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is C[C@@]12CNC[C@]1(C)CN(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2.
What is the InChIKey of (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XCINFMUPACQCLT-KDURUIRLSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-18-12-20-13-19(18,2)15-22(14-18)17-6-4-16(5-7-17)21-8-10-23(11-9-21)26(3,24)25/h4-7,20H,8-15H2,1-3H3/t18-,19+.
What are the key properties of (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 378.54 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 146613422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).