(3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C19H29N3OS — CID 97401759

IUPAC(3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@H]3CN(CC4CCN(C)CC4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C19H29N3OS/c1-14-3-4-17(24-14)12-21-10-16-11-22(19(23)18(16)13-21)9-15-5-7-20(2)8-6-15/h3-4,15-16,18H,5-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyRENQZCMHRRCGRZ-WMZOPIPTSA-N
MW347.53 g/mol
LogP2.29
Rot. Bonds4

About (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401759) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401759
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name(3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@H]3CN(CC4CCN(C)CC4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C19H29N3OS/c1-14-3-4-17(24-14)12-21-10-16-11-22(19(23)18(16)13-21)9-15-5-7-20(2)8-6-15/h3-4,15-16,18H,5-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyRENQZCMHRRCGRZ-WMZOPIPTSA-N
XLogP2.29
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97401759) is (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1ccc(CN2C[C@H]3CN(CC4CCN(C)CC4)C(=O)[C@H]3C2)s1.
What is the InChIKey of (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is RENQZCMHRRCGRZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-14-3-4-17(24-14)12-21-10-16-11-22(19(23)18(16)13-21)9-15-5-7-20(2)8-6-15/h3-4,15-16,18H,5-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 347.53 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).