6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one

C24H28NO4PS — CID 147040689

IUPAC6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one
SMILESCC(C)OP(O)(=S)OCCCCC(=O)Cc1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H28NO4PS/c1-18(2)29-30(27,31)28-15-9-8-13-21(26)16-23-24(19-10-4-3-5-11-19)22-14-7-6-12-20(22)17-25-23/h3-7,10-12,14,17-18H,8-9,13,15-16H2,1-2H3,(H,27,31)
InChIKeyAZJWFSCDVWGNGU-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.84
Rot. Bonds11

About 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one

6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one (PubChem CID 147040689) has the molecular formula C24H28NO4PS and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one.

Molecular Properties

Compound Name6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one
PubChem CID147040689
Molecular FormulaC24H28NO4PS
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one
SMILESCC(C)OP(O)(=S)OCCCCC(=O)Cc1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H28NO4PS/c1-18(2)29-30(27,31)28-15-9-8-13-21(26)16-23-24(19-10-4-3-5-11-19)22-14-7-6-12-20(22)17-25-23/h3-7,10-12,14,17-18H,8-9,13,15-16H2,1-2H3,(H,27,31)
InChIKeyAZJWFSCDVWGNGU-UHFFFAOYSA-N
XLogP5.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[oxido(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one;1-(4-phenylquinolin-3-yl)-6-[propan-2-yloxy(sulfido)phosphoryl]oxyhexan-2-one
CID 158631979
4-[[2-(1-phenylnaphthalen-2-yl)acetyl]amino]butyl propan-2-yl hydrogen phosphate
CID 122435992
[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate
CID 149369994
[6-oxo-7-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]heptyl] propan-2-yl phosphate
CID 158057478
4-phenylisoquinoline-3-carboxylic acid
CID 54415243
4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate
CID 122500442
1-(4-phenylquinolin-3-yl)nonan-2-one
CID 149426498
4-pentoxyisoquinoline-3-carboxylic acid
CID 174334672
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane
CID 159690152
3-[[2-(2-methyl-4-phenylquinolin-3-yl)acetyl]amino]propyl propan-2-yl phosphate
CID 154030021
[3-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]-5-phenylphenyl]methanol
CID 122435091
6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-N-propan-2-ylhexan-1-amine
CID 176838194

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one?
The IUPAC name of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one (CID 147040689) is 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one.
What is the SMILES notation for 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one?
The canonical SMILES for 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one is CC(C)OP(O)(=S)OCCCCC(=O)Cc1ncc2ccccc2c1-c1ccccc1.
What is the InChIKey of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one?
The InChIKey is AZJWFSCDVWGNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO4PS/c1-18(2)29-30(27,31)28-15-9-8-13-21(26)16-23-24(19-10-4-3-5-11-19)22-14-7-6-12-20(22)17-25-23/h3-7,10-12,14,17-18H,8-9,13,15-16H2,1-2H3,(H,27,31).
What are the key properties of 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one?
6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one has a molecular weight of 457.53 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one is sourced from PubChem (CID 147040689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).