[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone

C26H23N3OS — CID 122691768

IUPAC[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3ccc4ccccc4n3)C[C@H]2C1
InChIInChI=1S/C26H23N3OS/c30-26(22-8-3-2-7-21(22)24-10-5-13-31-24)29-16-19-14-28(15-20(19)17-29)25-12-11-18-6-1-4-9-23(18)27-25/h1-13,19-20H,14-17H2/t19-,20?/m0/s1
InChIKeyBUGTXFLMSNXSIB-XJDOXCRVSA-N
MW425.56 g/mol
LogP5.17
Rot. Bonds3

About [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone

[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 122691768) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID122691768
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3ccc4ccccc4n3)C[C@H]2C1
InChIInChI=1S/C26H23N3OS/c30-26(22-8-3-2-7-21(22)24-10-5-13-31-24)29-16-19-14-28(15-20(19)17-29)25-12-11-18-6-1-4-9-23(18)27-25/h1-13,19-20H,14-17H2/t19-,20?/m0/s1
InChIKeyBUGTXFLMSNXSIB-XJDOXCRVSA-N
XLogP5.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (CID 122691768) is [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is O=C(c1ccccc1-c1cccs1)N1CC2CN(c3ccc4ccccc4n3)C[C@H]2C1.
What is the InChIKey of [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is BUGTXFLMSNXSIB-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H23N3OS/c30-26(22-8-3-2-7-21(22)24-10-5-13-31-24)29-16-19-14-28(15-20(19)17-29)25-12-11-18-6-1-4-9-23(18)27-25/h1-13,19-20H,14-17H2/t19-,20?/m0/s1.
What are the key properties of [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
[(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 425.56 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 122691768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).