4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane

C27H36N2O6P- — CID 159690152

IUPAC4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane
SMILESC.CC(C)OP(=O)([O-])OCCCCNC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1
InChIInChI=1S/C26H33N2O6P.CH4/c1-19(2)34-35(31,32)33-16-7-6-14-27-24(30)17-22-18-28-26-21(13-15-29)11-8-12-23(26)25(22)20-9-4-3-5-10-20;/h3-5,8-12,18-19,29H,6-7,13-17H2,1-2H3,(H,27,30)(H,31,32);1H4/p-1
InChIKeyMWHOMXRSPSPGOM-UHFFFAOYSA-M
MW515.57 g/mol
LogP4.42
Rot. Bonds13

About 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane

4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane (PubChem CID 159690152) has the molecular formula C27H36N2O6P- and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane.

Molecular Properties

Compound Name4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane
PubChem CID159690152
Molecular FormulaC27H36N2O6P-
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane
SMILESC.CC(C)OP(=O)([O-])OCCCCNC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1
InChIInChI=1S/C26H33N2O6P.CH4/c1-19(2)34-35(31,32)33-16-7-6-14-27-24(30)17-22-18-28-26-21(13-15-29)11-8-12-23(26)25(22)20-9-4-3-5-10-20;/h3-5,8-12,18-19,29H,6-7,13-17H2,1-2H3,(H,27,30)(H,31,32);1H4/p-1
InChIKeyMWHOMXRSPSPGOM-UHFFFAOYSA-M
XLogP4.42
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl methyl phosphate
CID 142561670
N-(4-hydroxybutyl)-2-(4-phenyl-8-propylquinolin-3-yl)acetamide
CID 144823376
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
ethyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate
CID 146289919
4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate
CID 122500442
N-butyl-2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetamide
CID 123824387
butan-1-amine;2-[8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-phenylquinolin-3-yl]acetic acid;1-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]heptan-2-one;1-hydroxypyrrolidine-2,5-dione
CID 158488427
N-(3-hydroxypropyl)-2-(2-methyl-4-phenylquinolin-3-yl)acetamide
CID 110878183
2-[2-chloro-6-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 112612673
propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate
CID 168771045
2-naphthalen-1-yl-N-(3-phenylpropyl)acetamide
CID 4807047

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane?
The IUPAC name of 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane (CID 159690152) is 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane.
What is the SMILES notation for 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane?
The canonical SMILES for 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane is C.CC(C)OP(=O)([O-])OCCCCNC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1.
What is the InChIKey of 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane?
The InChIKey is MWHOMXRSPSPGOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N2O6P.CH4/c1-19(2)34-35(31,32)33-16-7-6-14-27-24(30)17-22-18-28-26-21(13-15-29)11-8-12-23(26)25(22)20-9-4-3-5-10-20;/h3-5,8-12,18-19,29H,6-7,13-17H2,1-2H3,(H,27,30)(H,31,32);1H4/p-1.
What are the key properties of 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane?
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane has a molecular weight of 515.57 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane is sourced from PubChem (CID 159690152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).