(2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane

C96H143Cl2N21O16S3 — CID 159708937

About (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane

(2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane (PubChem CID 159708937) has the molecular formula C96H143Cl2N21O16S3 and a molecular weight of 2014.44 g/mol. Its IUPAC name is (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane.

Molecular Properties

• Compound Name: (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane
• PubChem CID: 159708937
• Molecular Formula: C96H143Cl2N21O16S3
• Molecular Weight: 2014.44 g/mol
• Exact Mass: 2011.96
• IUPAC Name: (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane
• SMILES: CC(C)(C)OC(=O)CC[C@H](O)CCl.CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1.Cn1nncc1CCl.Cn1nncc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.Cn1nncc1COc1ccc2c(c1)CCN(C[C@@H](O)CCC(=O)OC(C)(C)C)C2.Cn1nncc1COc1ccc2c(c1)CCN(C[C@@H](O)CN)C2.Cn1nncc1COc1ccc2c(c1)CCNC2.S.S.S
• InChI: InChI=1S/C22H32N4O4.C18H24N4O3.C16H23N5O2.C14H19NO3.C13H16N4O.C9H17ClO3.C4H6ClN3.3H2S/c1-22(2,3)30-21(28)8-6-19(27)14-26-10-9-16-11-20(7-5-17(16)13-26)29-15-18-12-23-24-25(18)4;1-18(2,3)25-17(23)22-8-7-13-9-16(6-5-14(13)11-22)24-12-15-10-19-20-21(15)4;1-20-14(8-18-19-20)11-23-16-3-2-13-9-21(10-15(22)7-17)5-4-12(13)6-16;1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15;1-17-12(8-15-16-17)9-18-13-3-2-11-7-14-5-4-10(11)6-13;1-9(2,3)13-8(12)5-4-7(11)6-10;1-8-4(2-5)3-6-7-8;;;/h5,7,11-12,19,27H,6,8-10,13-15H2,1-4H3;5-6,9-10H,7-8,11-12H2,1-4H3;2-3,6,8,15,22H,4-5,7,9-11,17H2,1H3;4-5,8,16H,6-7,9H2,1-3H3;2-3,6,8,14H,4-5,7,9H2,1H3;7,11H,4-6H2,1-3H3;3H,2H2,1H3;3*1H2/t19-;;15-;;;7-;;;;/m0.0..0..../s1
• InChIKey: MYOVJEUFKDKKRJ-QDWZBQCVSA-N
• XLogP: 11.32
• TPSA: 427.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.44
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane?

The IUPAC name of (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane (CID 159708937) is (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane.

What is the SMILES notation for (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane?

The canonical SMILES for (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane is CC(C)(C)OC(=O)CC[C@H](O)CCl.CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1.Cn1nncc1CCl.Cn1nncc1COc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.Cn1nncc1COc1ccc2c(c1)CCN(C[C@@H](O)CCC(=O)OC(C)(C)C)C2.Cn1nncc1COc1ccc2c(c1)CCN(C[C@@H](O)CN)C2.Cn1nncc1COc1ccc2c(c1)CCNC2.S.S.S.

What is the InChIKey of (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane?

The InChIKey is MYOVJEUFKDKKRJ-QDWZBQCVSA-N. The full InChI is InChI=1S/C22H32N4O4.C18H24N4O3.C16H23N5O2.C14H19NO3.C13H16N4O.C9H17ClO3.C4H6ClN3.3H2S/c1-22(2,3)30-21(28)8-6-19(27)14-26-10-9-16-11-20(7-5-17(16)13-26)29-15-18-12-23-24-25(18)4;1-18(2,3)25-17(23)22-8-7-13-9-16(6-5-14(13)11-22)24-12-15-10-19-20-21(15)4;1-20-14(8-18-19-20)11-23-16-3-2-13-9-21(10-15(22)7-17)5-4-12(13)6-16;1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15;1-17-12(8-15-16-17)9-18-13-3-2-11-7-14-5-4-10(11)6-13;1-9(2,3)13-8(12)5-4-7(11)6-10;1-8-4(2-5)3-6-7-8;;;/h5,7,11-12,19,27H,6,8-10,13-15H2,1-4H3;5-6,9-10H,7-8,11-12H2,1-4H3;2-3,6,8,15,22H,4-5,7,9-11,17H2,1H3;4-5,8,16H,6-7,9H2,1-3H3;2-3,6,8,14H,4-5,7,9H2,1H3;7,11H,4-6H2,1-3H3;3H,2H2,1H3;3*1H2/t19-;;15-;;;7-;;;;/m0.0..0..../s1.

What are the key properties of (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane?

(2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane has a molecular weight of 2014.44 g/mol, XLogP of 11.32, 25 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-amino-3-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;tert-butyl (4S)-5-chloro-4-hydroxypentanoate;tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (4S)-4-hydroxy-5-[6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentanoate;tert-butyl 6-[(3-methyltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-(chloromethyl)-1-methyltriazole;6-[(3-methyltriazol-4-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline;sulfane is sourced from PubChem (CID 159708937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).