6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

C18H23N3O3S — CID 118488007

IUPAC6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESCOc1cncc2cccc(S(=O)(=O)N3CCC4NCCCC4C3)c12
InChIInChI=1S/C18H23N3O3S/c1-24-16-11-19-10-13-4-2-6-17(18(13)16)25(22,23)21-9-7-15-14(12-21)5-3-8-20-15/h2,4,6,10-11,14-15,20H,3,5,7-9,12H2,1H3
InChIKeyPYZBJBXIYWFMGK-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.01
Rot. Bonds3

About 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (PubChem CID 118488007) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.

Molecular Properties

Compound Name6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
PubChem CID118488007
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESCOc1cncc2cccc(S(=O)(=O)N3CCC4NCCCC4C3)c12
InChIInChI=1S/C18H23N3O3S/c1-24-16-11-19-10-13-4-2-6-17(18(13)16)25(22,23)21-9-7-15-14(12-21)5-3-8-20-15/h2,4,6,10-11,14-15,20H,3,5,7-9,12H2,1H3
InChIKeyPYZBJBXIYWFMGK-UHFFFAOYSA-N
XLogP2.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The IUPAC name of 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (CID 118488007) is 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.
What is the SMILES notation for 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The canonical SMILES for 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is COc1cncc2cccc(S(=O)(=O)N3CCC4NCCCC4C3)c12.
What is the InChIKey of 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The InChIKey is PYZBJBXIYWFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-24-16-11-19-10-13-4-2-6-17(18(13)16)25(22,23)21-9-7-15-14(12-21)5-3-8-20-15/h2,4,6,10-11,14-15,20H,3,5,7-9,12H2,1H3.
What are the key properties of 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine has a molecular weight of 361.47 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is sourced from PubChem (CID 118488007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).