(4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one

C33H45NO3 — CID 46905983

IUPAC(4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCc2cc(OC)c(O)cc2C1C
InChIInChI=1S/C33H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(36)34-25-24-29-26-32(37-3)31(35)27-30(29)28(34)2/h5-6,8-9,11-12,14-15,17-18,20-21,26-28,35H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+
InChIKeyHYPGJPLXZOQGIJ-YATCGRJWSA-N
MW503.73 g/mol
LogP8.32
Rot. Bonds15

About (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one

(4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one (PubChem CID 46905983) has the molecular formula C33H45NO3 and a molecular weight of 503.73 g/mol. Its IUPAC name is (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one.

Molecular Properties

Compound Name(4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one
PubChem CID46905983
Molecular FormulaC33H45NO3
Molecular Weight503.73 g/mol
Exact Mass503.34
IUPAC Name(4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCc2cc(OC)c(O)cc2C1C
InChIInChI=1S/C33H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(36)34-25-24-29-26-32(37-3)31(35)27-30(29)28(34)2/h5-6,8-9,11-12,14-15,17-18,20-21,26-28,35H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+
InChIKeyHYPGJPLXZOQGIJ-YATCGRJWSA-N
XLogP8.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
The IUPAC name of (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one (CID 46905983) is (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one.
What is the SMILES notation for (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
The canonical SMILES for (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCc2cc(OC)c(O)cc2C1C.
What is the InChIKey of (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
The InChIKey is HYPGJPLXZOQGIJ-YATCGRJWSA-N. The full InChI is InChI=1S/C33H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(36)34-25-24-29-26-32(37-3)31(35)27-30(29)28(34)2/h5-6,8-9,11-12,14-15,17-18,20-21,26-28,35H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+.
What are the key properties of (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
(4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one has a molecular weight of 503.73 g/mol, XLogP of 8.32, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,10E,13E,16E,19E)-1-(7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)docosa-4,7,10,13,16,19-hexaen-1-one is sourced from PubChem (CID 46905983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).