(2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide

C63H82Cl4N10O15 — CID 130267816

About (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide

(2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide (PubChem CID 130267816) has the molecular formula C63H82Cl4N10O15 and a molecular weight of 1361.22 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
• PubChem CID: 130267816
• Molecular Formula: C63H82Cl4N10O15
• Molecular Weight: 1361.22 g/mol
• Exact Mass: 1358.47
• IUPAC Name: (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCOCCOCCOCCOCCOCCn4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)nn4)nn3)c2)C1
• InChI: InChI=1S/C63H82Cl4N10O15/c1-74-35-50(48-31-46(64)33-54(66)52(48)37-74)42-5-3-7-44(29-42)56-39-76(72-70-56)10-13-85-16-19-88-22-21-87-18-15-84-12-9-68-62(82)60(80)58(78)59(79)61(81)63(83)69-41-92-28-27-91-26-25-90-24-23-89-20-17-86-14-11-77-40-57(71-73-77)45-8-4-6-43(30-45)51-36-75(2)38-53-49(51)32-47(65)34-55(53)67/h3-8,29-34,39-40,50-51,58-61,78-81H,9-28,35-38,41H2,1-2H3,(H,68,82)(H,69,83)/t50-,51-,58-,59+,60+,61-/m0/s1
• InChIKey: KJIHFINTOPKUSR-ZJDUZXLPSA-N
• XLogP: 4.45
• TPSA: 290.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.22
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The IUPAC name of (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide (CID 130267816) is (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide.

What is the SMILES notation for (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The canonical SMILES for (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCOCCOCCOCCOCCOCCn4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)nn4)nn3)c2)C1.

What is the InChIKey of (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The InChIKey is KJIHFINTOPKUSR-ZJDUZXLPSA-N. The full InChI is InChI=1S/C63H82Cl4N10O15/c1-74-35-50(48-31-46(64)33-54(66)52(48)37-74)42-5-3-7-44(29-42)56-39-76(72-70-56)10-13-85-16-19-88-22-21-87-18-15-84-12-9-68-62(82)60(80)58(78)59(79)61(81)63(83)69-41-92-28-27-91-26-25-90-24-23-89-20-17-86-14-11-77-40-57(71-73-77)45-8-4-6-43(30-45)51-36-75(2)38-53-49(51)32-47(65)34-55(53)67/h3-8,29-34,39-40,50-51,58-61,78-81H,9-28,35-38,41H2,1-2H3,(H,68,82)(H,69,83)/t50-,51-,58-,59+,60+,61-/m0/s1.

What are the key properties of (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

(2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide has a molecular weight of 1361.22 g/mol, XLogP of 4.45, 41 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-N-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N'-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5-tetrahydroxyhexanediamide is sourced from PubChem (CID 130267816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).