5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline

C16H19N3O3S — CID 118488084

IUPAC5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline
SMILESCOc1cncc2cccc(S(=O)(=O)N3CC[C@@H]4NCC[C@@H]43)c12
InChIInChI=1S/C16H19N3O3S/c1-22-14-10-17-9-11-3-2-4-15(16(11)14)23(20,21)19-8-6-12-13(19)5-7-18-12/h2-4,9-10,12-13,18H,5-8H2,1H3/t12-,13-/m0/s1
InChIKeyAZJLOMOIDQMFSN-STQMWFEESA-N
MW333.41 g/mol
LogP1.37
Rot. Bonds3

About 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline

5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline (PubChem CID 118488084) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline.

Molecular Properties

Compound Name5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline
PubChem CID118488084
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline
SMILESCOc1cncc2cccc(S(=O)(=O)N3CC[C@@H]4NCC[C@@H]43)c12
InChIInChI=1S/C16H19N3O3S/c1-22-14-10-17-9-11-3-2-4-15(16(11)14)23(20,21)19-8-6-12-13(19)5-7-18-12/h2-4,9-10,12-13,18H,5-8H2,1H3/t12-,13-/m0/s1
InChIKeyAZJLOMOIDQMFSN-STQMWFEESA-N
XLogP1.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline?
The IUPAC name of 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline (CID 118488084) is 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline.
What is the SMILES notation for 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline?
The canonical SMILES for 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline is COc1cncc2cccc(S(=O)(=O)N3CC[C@@H]4NCC[C@@H]43)c12.
What is the InChIKey of 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline?
The InChIKey is AZJLOMOIDQMFSN-STQMWFEESA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-22-14-10-17-9-11-3-2-4-15(16(11)14)23(20,21)19-8-6-12-13(19)5-7-18-12/h2-4,9-10,12-13,18H,5-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline?
5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline has a molecular weight of 333.41 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline is sourced from PubChem (CID 118488084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).