benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate

C26H29N3O4S — CID 126511209

IUPACbenzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate
SMILESCc1cncc2cccc(S(=O)(=O)N3CCC4C(CCCN4C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C26H29N3O4S/c1-19-15-27-16-21-9-5-11-24(25(19)21)34(31,32)28-14-12-23-22(17-28)10-6-13-29(23)26(30)33-18-20-7-3-2-4-8-20/h2-5,7-9,11,15-16,22-23H,6,10,12-14,17-18H2,1H3
InChIKeyGWFKJEBKAOWLNQ-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.36
Rot. Bonds4

About benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate

benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate (PubChem CID 126511209) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate
PubChem CID126511209
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Namebenzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate
SMILESCc1cncc2cccc(S(=O)(=O)N3CCC4C(CCCN4C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C26H29N3O4S/c1-19-15-27-16-21-9-5-11-24(25(19)21)34(31,32)28-14-12-23-22(17-28)10-6-13-29(23)26(30)33-18-20-7-3-2-4-8-20/h2-5,7-9,11,15-16,22-23H,6,10,12-14,17-18H2,1H3
InChIKeyGWFKJEBKAOWLNQ-UHFFFAOYSA-N
XLogP4.36
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 22121928
N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
CID 71030947
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate?
The IUPAC name of benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate (CID 126511209) is benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate.
What is the SMILES notation for benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate?
The canonical SMILES for benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate is Cc1cncc2cccc(S(=O)(=O)N3CCC4C(CCCN4C(=O)OCc4ccccc4)C3)c12.
What is the InChIKey of benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate?
The InChIKey is GWFKJEBKAOWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-19-15-27-16-21-9-5-11-24(25(19)21)34(31,32)28-14-12-23-22(17-28)10-6-13-29(23)26(30)33-18-20-7-3-2-4-8-20/h2-5,7-9,11,15-16,22-23H,6,10,12-14,17-18H2,1H3.
What are the key properties of benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate?
benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate is sourced from PubChem (CID 126511209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).