[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate

C24H30N2O6 — CID 18710680

IUPAC[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate
SMILESCC(=O)C(CCC(=O)OC(CNC(C)C)COc1cccc2ccccc12)(N=O)C(C)=O
InChIInChI=1S/C24H30N2O6/c1-16(2)25-14-20(15-31-22-11-7-9-19-8-5-6-10-21(19)22)32-23(29)12-13-24(26-30,17(3)27)18(4)28/h5-11,16,20,25H,12-15H2,1-4H3
InChIKeyGPMOCWFEKKUDCK-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.59
Rot. Bonds13

About [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate

[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate (PubChem CID 18710680) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate.

Molecular Properties

Compound Name[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate
PubChem CID18710680
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate
SMILESCC(=O)C(CCC(=O)OC(CNC(C)C)COc1cccc2ccccc12)(N=O)C(C)=O
InChIInChI=1S/C24H30N2O6/c1-16(2)25-14-20(15-31-22-11-7-9-19-8-5-6-10-21(19)22)32-23(29)12-13-24(26-30,17(3)27)18(4)28/h5-11,16,20,25H,12-15H2,1-4H3
InChIKeyGPMOCWFEKKUDCK-UHFFFAOYSA-N
XLogP3.59
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride
CID 90469824
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate
CID 14647133
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
sodium (3R,5R,6S)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylate
CID 45040288
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol
CID 142421207
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
CID 10425337
1-(1-chloro-3-naphthalen-1-yloxypropan-2-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172990289
[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 15289315
[(2R)-1-amino-3-naphthalen-1-yloxypropan-2-yl] acetate
CID 102063111

Frequently Asked Questions

What is the IUPAC name of [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate?
The IUPAC name of [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate (CID 18710680) is [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate.
What is the SMILES notation for [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate?
The canonical SMILES for [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate is CC(=O)C(CCC(=O)OC(CNC(C)C)COc1cccc2ccccc12)(N=O)C(C)=O.
What is the InChIKey of [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate?
The InChIKey is GPMOCWFEKKUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-16(2)25-14-20(15-31-22-11-7-9-19-8-5-6-10-21(19)22)32-23(29)12-13-24(26-30,17(3)27)18(4)28/h5-11,16,20,25H,12-15H2,1-4H3.
What are the key properties of [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate?
[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate has a molecular weight of 442.51 g/mol, XLogP of 3.59, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] 4-acetyl-4-nitroso-5-oxohexanoate is sourced from PubChem (CID 18710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).