[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate

C42H48N3O5- — CID 162791797

IUPAC[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate
SMILESCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@H]3C([O-])=C3C=CN=C3)[C@H](N)NCC5)c2)c1
InChIInChI=1S/C42H49N3O5/c1-2-3-4-5-6-7-32(46)12-8-27-10-15-38(48)39(23-27)50-21-18-28-9-14-37(47)36(22-28)40-33(41(49)31-16-19-44-26-31)13-11-29-25-35-30(24-34(29)40)17-20-45-42(35)43/h6-7,9-10,14-16,19,22-26,33,40,42,45,47-49H,2-5,8,11-13,17-18,20-21,43H2,1H3/p-1/b7-6+,41-31?/t33-,40-,42-/m1/s1
InChIKeyFLSBFCNAGGLRNN-XNSCYGQSSA-M
MW674.86 g/mol
LogP6.37
Rot. Bonds14

About [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate

[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate (PubChem CID 162791797) has the molecular formula C42H48N3O5- and a molecular weight of 674.86 g/mol. Its IUPAC name is [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate.

Molecular Properties

Compound Name[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate
PubChem CID162791797
Molecular FormulaC42H48N3O5-
Molecular Weight674.86 g/mol
Exact Mass674.36
IUPAC Name[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate
SMILESCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@H]3C([O-])=C3C=CN=C3)[C@H](N)NCC5)c2)c1
InChIInChI=1S/C42H49N3O5/c1-2-3-4-5-6-7-32(46)12-8-27-10-15-38(48)39(23-27)50-21-18-28-9-14-37(47)36(22-28)40-33(41(49)31-16-19-44-26-31)13-11-29-25-35-30(24-34(29)40)17-20-45-42(35)43/h6-7,9-10,14-16,19,22-26,33,40,42,45,47-49H,2-5,8,11-13,17-18,20-21,43H2,1H3/p-1/b7-6+,41-31?/t33-,40-,42-/m1/s1
InChIKeyFLSBFCNAGGLRNN-XNSCYGQSSA-M
XLogP6.37
TPSA140.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.86
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate?
The IUPAC name of [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate (CID 162791797) is [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate.
What is the SMILES notation for [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate?
The canonical SMILES for [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate is CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@H]3C([O-])=C3C=CN=C3)[C@H](N)NCC5)c2)c1.
What is the InChIKey of [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate?
The InChIKey is FLSBFCNAGGLRNN-XNSCYGQSSA-M. The full InChI is InChI=1S/C42H49N3O5/c1-2-3-4-5-6-7-32(46)12-8-27-10-15-38(48)39(23-27)50-21-18-28-9-14-37(47)36(22-28)40-33(41(49)31-16-19-44-26-31)13-11-29-25-35-30(24-34(29)40)17-20-45-42(35)43/h6-7,9-10,14-16,19,22-26,33,40,42,45,47-49H,2-5,8,11-13,17-18,20-21,43H2,1H3/p-1/b7-6+,41-31?/t33-,40-,42-/m1/s1.
What are the key properties of [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate?
[(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate has a molecular weight of 674.86 g/mol, XLogP of 6.37, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,7R)-1-amino-6-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-7-yl]-pyrrol-3-ylidenemethanolate is sourced from PubChem (CID 162791797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).