(2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide

C61H77Cl4N9O12 — CID 160505839

About (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide

(2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide (PubChem CID 160505839) has the molecular formula C61H77Cl4N9O12 and a molecular weight of 1270.15 g/mol. Its IUPAC name is (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide
• PubChem CID: 160505839
• Molecular Formula: C61H77Cl4N9O12
• Molecular Weight: 1270.15 g/mol
• Exact Mass: 1267.44
• IUPAC Name: (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCCC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCOCCn4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)nn4)nn3)c2)C1
• InChI: InChI=1S/C61H77Cl4N9O12/c1-71-36-50(48-32-46(62)34-54(64)52(48)38-71)42-6-3-8-44(30-42)56-40-73(69-67-56)12-16-81-20-24-85-28-26-83-22-18-79-14-5-10-58(75)59(76)60(77)61(78)66-11-15-80-19-23-84-27-29-86-25-21-82-17-13-74-41-57(68-70-74)45-9-4-7-43(31-45)51-37-72(2)39-53-49(51)33-47(63)35-55(53)65/h3-4,6-9,30-35,40-41,50-51,59-60,76-77H,5,10-29,36-39H2,1-2H3,(H,66,78)/t50-,51-,59-,60+/m0/s1
• InChIKey: VYTVJGZVQLMHSU-LGSJLJEWSA-N
• XLogP: 6.99
• TPSA: 228.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.15
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide?

The IUPAC name of (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide (CID 160505839) is (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide.

What is the SMILES notation for (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide?

The canonical SMILES for (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCCC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCOCCn4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)nn4)nn3)c2)C1.

What is the InChIKey of (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide?

The InChIKey is VYTVJGZVQLMHSU-LGSJLJEWSA-N. The full InChI is InChI=1S/C61H77Cl4N9O12/c1-71-36-50(48-32-46(62)34-54(64)52(48)38-71)42-6-3-8-44(30-42)56-40-73(69-67-56)12-16-81-20-24-85-28-26-83-22-18-79-14-5-10-58(75)59(76)60(77)61(78)66-11-15-80-19-23-84-27-29-86-25-21-82-17-13-74-41-57(68-70-74)45-9-4-7-43(31-45)51-37-72(2)39-53-49(51)33-47(63)35-55(53)65/h3-4,6-9,30-35,40-41,50-51,59-60,76-77H,5,10-29,36-39H2,1-2H3,(H,66,78)/t50-,51-,59-,60+/m0/s1.

What are the key properties of (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide?

(2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide has a molecular weight of 1270.15 g/mol, XLogP of 6.99, 38 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-7-[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]-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-dihydroxy-4-oxoheptanamide is sourced from PubChem (CID 160505839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).