2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C32H43N3O2S — CID 143525560

IUPAC2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCCC(C)N1CC2CCN(c3ccc(N4CCc5cc(CCC6CCCO6)ccc5C4=O)cc3SC)C2C1
InChIInChI=1S/C32H43N3O2S/c1-4-22(2)33-20-25-14-16-35(30(25)21-33)29-12-9-26(19-31(29)38-3)34-15-13-24-18-23(8-11-28(24)32(34)36)7-10-27-6-5-17-37-27/h8-9,11-12,18-19,22,25,27,30H,4-7,10,13-17,20-21H2,1-3H3
InChIKeyUNLAIRKXOUVOGZ-UHFFFAOYSA-N
MW533.78 g/mol
LogP6.03
Rot. Bonds8

About 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one

2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 143525560) has the molecular formula C32H43N3O2S and a molecular weight of 533.78 g/mol. Its IUPAC name is 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID143525560
Molecular FormulaC32H43N3O2S
Molecular Weight533.78 g/mol
Exact Mass533.31
IUPAC Name2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCCC(C)N1CC2CCN(c3ccc(N4CCc5cc(CCC6CCCO6)ccc5C4=O)cc3SC)C2C1
InChIInChI=1S/C32H43N3O2S/c1-4-22(2)33-20-25-14-16-35(30(25)21-33)29-12-9-26(19-31(29)38-3)34-15-13-24-18-23(8-11-28(24)32(34)36)7-10-27-6-5-17-37-27/h8-9,11-12,18-19,22,25,27,30H,4-7,10,13-17,20-21H2,1-3H3
InChIKeyUNLAIRKXOUVOGZ-UHFFFAOYSA-N
XLogP6.03
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 143525560) is 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one is CCC(C)N1CC2CCN(c3ccc(N4CCc5cc(CCC6CCCO6)ccc5C4=O)cc3SC)C2C1.
What is the InChIKey of 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is UNLAIRKXOUVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O2S/c1-4-22(2)33-20-25-14-16-35(30(25)21-33)29-12-9-26(19-31(29)38-3)34-15-13-24-18-23(8-11-28(24)32(34)36)7-10-27-6-5-17-37-27/h8-9,11-12,18-19,22,25,27,30H,4-7,10,13-17,20-21H2,1-3H3.
What are the key properties of 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 533.78 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-butan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-3-methylsulfanylphenyl]-6-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143525560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).