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

C42H48N3O6- — CID 163084207

IUPAC(3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC([O-])=C3C=CN=C3)c3ccc4c(c3)C=CN[C@@H]4N)c2)c1
InChIInChI=1S/C42H49N3O6/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/h6,8,10-12,14-18,20-21,23-25,27-28,36,42,45-46,48-50H,2-5,7,9,13,19,22,26,43H2,1H3/p-1/b8-6+,40-33?/t28-,36+,42-/m0/s1
InChIKeyFFZHZNJEYQJYGD-GRGACHAKSA-M
MW690.86 g/mol
LogP6.37
Rot. Bonds18

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

(3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 163084207) has the molecular formula C42H48N3O6- and a molecular weight of 690.86 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
PubChem CID163084207
Molecular FormulaC42H48N3O6-
Molecular Weight690.86 g/mol
Exact Mass690.35
IUPAC Name(3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESC[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC([O-])=C3C=CN=C3)c3ccc4c(c3)C=CN[C@@H]4N)c2)c1
InChIInChI=1S/C42H49N3O6/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/h6,8,10-12,14-18,20-21,23-25,27-28,36,42,45-46,48-50H,2-5,7,9,13,19,22,26,43H2,1H3/p-1/b8-6+,40-33?/t28-,36+,42-/m0/s1
InChIKeyFFZHZNJEYQJYGD-GRGACHAKSA-M
XLogP6.37
TPSA160.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.86
LogP ≤ 56.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The IUPAC name of (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 163084207) is (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.
What is the SMILES notation for (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The canonical SMILES for (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,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)C=CN[C@@H]4N)c2)c1.
What is the InChIKey of (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The InChIKey is FFZHZNJEYQJYGD-GRGACHAKSA-M. The full InChI is InChI=1S/C42H49N3O6/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/h6,8,10-12,14-18,20-21,23-25,27-28,36,42,45-46,48-50H,2-5,7,9,13,19,22,26,43H2,1H3/p-1/b8-6+,40-33?/t28-,36+,42-/m0/s1.
What are the key properties of (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
(3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate has a molecular weight of 690.86 g/mol, XLogP of 6.37, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-amino-1,2-dihydroisoquinolin-6-yl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,11S)-11-hydroxy-3-oxododec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 163084207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).