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

C40H46N3O5- — CID 162821810

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

3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 162821810) has the molecular formula C40H46N3O5- and a molecular weight of 648.82 g/mol. Its IUPAC name is 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

Molecular Properties

• Compound Name: 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
• PubChem CID: 162821810
• Molecular Formula: C40H46N3O5-
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.34
• IUPAC Name: 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
• SMILES: CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C(CC([O-])=C3C=CN=C3)c3ccc4c(c3)CCNC4N)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
• InChIKey: KNKFSHNQWDQWMI-UHFFFAOYSA-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 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?

The IUPAC name of 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 162821810) is 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

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

The canonical SMILES for 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C(CC([O-])=C3C=CN=C3)c3ccc4c(c3)CCNC4N)c2)c1.

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

The InChIKey is KNKFSHNQWDQWMI-UHFFFAOYSA-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.

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

3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(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 3-(1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 162821810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).