(3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

C40H46N3O5- — CID 162821812

About (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

(3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 162821812) has the molecular formula C40H46N3O5- and a molecular weight of 648.82 g/mol. Its IUPAC name is (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

Molecular Properties

• Compound Name: (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
• PubChem CID: 162821812
• Molecular Formula: C40H46N3O5-
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.34
• IUPAC Name: (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
• SMILES: CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC([O-])=C3C=CN=C3)c3ccc4c(c3)CCN[C@H]4N)c2)c1
• InChI: InChI=1S/C40H47N3O5/c1-2-3-4-5-6-7-32(44)12-8-27-10-15-37(46)39(23-27)48-21-18-28-9-14-36(45)35(22-28)34(25-38(47)31-16-19-42-26-31)29-11-13-33-30(24-29)17-20-43-40(33)41/h6-7,9-11,13-16,19,22-24,26,34,40,43,45-47H,2-5,8,12,17-18,20-21,25,41H2,1H3/p-1/b7-6+,38-31?/t34-,40-/m1/s1
• InChIKey: KNKFSHNQWDQWMI-LTCQJEOUSA-M
• XLogP: 6.20
• TPSA: 140.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?

The IUPAC name of (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 162821812) is (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

What is the SMILES notation for (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?

The canonical SMILES for (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC([O-])=C3C=CN=C3)c3ccc4c(c3)CCN[C@H]4N)c2)c1.

What is the InChIKey of (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?

The InChIKey is KNKFSHNQWDQWMI-LTCQJEOUSA-M. The full InChI is InChI=1S/C40H47N3O5/c1-2-3-4-5-6-7-32(44)12-8-27-10-15-37(46)39(23-27)48-21-18-28-9-14-36(45)35(22-28)34(25-38(47)31-16-19-42-26-31)29-11-13-33-30(24-29)17-20-43-40(33)41/h6-7,9-11,13-16,19,22-24,26,34,40,43,45-47H,2-5,8,12,17-18,20-21,25,41H2,1H3/p-1/b7-6+,38-31?/t34-,40-/m1/s1.

What are the key properties of (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?

(3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate has a molecular weight of 648.82 g/mol, XLogP of 6.20, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 162821812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).