(3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

C42H50N3O6- — CID 162872100

About (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(Z,11S)-11-hydroxy-3-oxododec-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-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 162872100) has the molecular formula C42H50N3O6- and a molecular weight of 692.88 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-[(Z,11S)-11-hydroxy-3-oxododec-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-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
• PubChem CID: 162872100
• Molecular Formula: C42H50N3O6-
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.37
• IUPAC Name: (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
• SMILES: C[C@H](O)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/C42H51N3O6/c1-28(46)7-5-3-2-4-6-8-34(47)13-9-29-11-16-39(49)41(24-29)51-22-19-30-10-15-38(48)37(23-30)36(26-40(50)33-17-20-44-27-33)31-12-14-35-32(25-31)18-21-45-42(35)43/h6,8,10-12,14-17,20,23-25,27-28,36,42,45-46,48-50H,2-5,7,9,13,18-19,21-22,26,43H2,1H3/p-1/b8-6-,40-33?/t28-,36+,42+/m0/s1
• InChIKey: QQOMERVAENUXMA-ITYWRBEDSA-M
• XLogP: 5.95
• TPSA: 160.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(Z,11S)-11-hydroxy-3-oxododec-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-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 162872100) is (3R)-3-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(Z,11S)-11-hydroxy-3-oxododec-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-[(Z,11S)-11-hydroxy-3-oxododec-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-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is C[C@H](O)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-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?

The InChIKey is QQOMERVAENUXMA-ITYWRBEDSA-M. The full InChI is InChI=1S/C42H51N3O6/c1-28(46)7-5-3-2-4-6-8-34(47)13-9-29-11-16-39(49)41(24-29)51-22-19-30-10-15-38(48)37(23-30)36(26-40(50)33-17-20-44-27-33)31-12-14-35-32(25-31)18-21-45-42(35)43/h6,8,10-12,14-17,20,23-25,27-28,36,42,45-46,48-50H,2-5,7,9,13,18-19,21-22,26,43H2,1H3/p-1/b8-6-,40-33?/t28-,36+,42+/m0/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-[(Z,11S)-11-hydroxy-3-oxododec-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-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate has a molecular weight of 692.88 g/mol, XLogP of 5.95, 18 rotatable bonds, 5 hydrogen bond donors, and 9 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-[(Z,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 162872100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).