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

C48H54N2O8P2S2-2 — CID 158631979

IUPAC6-[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
SMILESCC(C)OP(=O)([S-])OCCCCC(=O)Cc1cnc2ccccc2c1-c1ccccc1.CC(C)OP([O-])(=S)OCCCCC(=O)Cc1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/2C24H28NO4PS/c1-18(2)29-30(27,31)28-15-9-8-12-21(26)16-20-17-25-23-14-7-6-13-22(23)24(20)19-10-4-3-5-11-19;1-18(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/h3-7,10-11,13-14,17-18H,8-9,12,15-16H2,1-2H3,(H,27,31);3-7,10-12,14,17-18H,8-9,13,15-16H2,1-2H3,(H,27,31)/p-2
InChIKeyHZHQEUJBJGTLJT-UHFFFAOYSA-L
MW913.05 g/mol
LogP11.49
Rot. Bonds22

About 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

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 (PubChem CID 158631979) has the molecular formula C48H54N2O8P2S2-2 and a molecular weight of 913.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID158631979
Molecular FormulaC48H54N2O8P2S2-2
Molecular Weight913.05 g/mol
Exact Mass912.28
IUPAC Name6-[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
SMILESCC(C)OP(=O)([S-])OCCCCC(=O)Cc1cnc2ccccc2c1-c1ccccc1.CC(C)OP([O-])(=S)OCCCCC(=O)Cc1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/2C24H28NO4PS/c1-18(2)29-30(27,31)28-15-9-8-12-21(26)16-20-17-25-23-14-7-6-13-22(23)24(20)19-10-4-3-5-11-19;1-18(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/h3-7,10-11,13-14,17-18H,8-9,12,15-16H2,1-2H3,(H,27,31);3-7,10-12,14,17-18H,8-9,13,15-16H2,1-2H3,(H,27,31)/p-2
InChIKeyHZHQEUJBJGTLJT-UHFFFAOYSA-L
XLogP11.49
TPSA136.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.05
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

6-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-1-(4-phenylisoquinolin-3-yl)hexan-2-one
CID 147040689
[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
1-(4-phenylquinolin-3-yl)nonan-2-one
CID 149426498
3-[[2-(2-methyl-4-phenylquinolin-3-yl)acetyl]amino]propyl propan-2-yl phosphate
CID 154030021
4-[[2-(1-phenylnaphthalen-2-yl)acetyl]amino]butyl propan-2-yl hydrogen phosphate
CID 122435992
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane
CID 159690152
1-(6-methoxy-4-phenylquinolin-3-yl)octan-2-one
CID 147949604
[4-(4-ethylphenyl)phenyl]methanol;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]octan-2-one;1-(2-methyl-4-phenylquinolin-3-yl)heptan-2-one;1-(4-phenylisoquinolin-3-yl)heptan-2-one;1-(4-phenylquinolin-3-yl)heptan-2-one;[3-[[3-(4-propylphenyl)phenoxy]methyl]phenyl]methanol
CID 162181710
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl methyl phosphate
CID 142561670
3,4-diphenylquinoline-2-carbohydrazide
CID 69340657
1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]nonan-2-one;1-isoquinolin-3-ylnonan-2-one;1-(6-methoxy-4-phenylquinolin-3-yl)nonan-2-one;1-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]nonan-2-one;1-(1-phenylnaphthalen-2-yl)heptan-2-one;1-(1-phenylnaphthalen-2-yl)octan-2-one;1-(4-phenylquinolin-3-yl)nonan-2-one;1-quinolin-3-ylheptan-2-one;1-quinolin-3-yloctan-2-one
CID 161117513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP(=O)([S-])OCCCCC(=O)Cc1cnc2ccccc2c1-c1ccccc1.CC(C)OP([O-])(=S)OCCCCC(=O)Cc1ncc2ccccc2c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HZHQEUJBJGTLJT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H28NO4PS/c1-18(2)29-30(27,31)28-15-9-8-12-21(26)16-20-17-25-23-14-7-6-13-22(23)24(20)19-10-4-3-5-11-19;1-18(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/h3-7,10-11,13-14,17-18H,8-9,12,15-16H2,1-2H3,(H,27,31);3-7,10-12,14,17-18H,8-9,13,15-16H2,1-2H3,(H,27,31)/p-2.
What are the key properties of 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?
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 has a molecular weight of 913.05 g/mol, XLogP of 11.49, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158631979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).