2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione

C32H28N2O4 — CID 174346839

IUPAC2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione
SMILESO=C1N[C@H](CO)C(c2ccc3ccccc3c2)CC[C@H](c2ccccc2)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H28N2O4/c35-19-28-24(23-15-14-20-8-4-5-11-22(20)18-23)16-17-25(21-9-2-1-3-10-21)29(30(36)33-28)34-31(37)26-12-6-7-13-27(26)32(34)38/h1-15,18,24-25,28-29,35H,16-17,19H2,(H,33,36)/t24?,25-,28-,29?/m1/s1
InChIKeyHYRWWMHFULWFIC-HUQDUFEYSA-N
MW504.59 g/mol
LogP4.64
Rot. Bonds4

About 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione

2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione (PubChem CID 174346839) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione
PubChem CID174346839
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione
SMILESO=C1N[C@H](CO)C(c2ccc3ccccc3c2)CC[C@H](c2ccccc2)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H28N2O4/c35-19-28-24(23-15-14-20-8-4-5-11-22(20)18-23)16-17-25(21-9-2-1-3-10-21)29(30(36)33-28)34-31(37)26-12-6-7-13-27(26)32(34)38/h1-15,18,24-25,28-29,35H,16-17,19H2,(H,33,36)/t24?,25-,28-,29?/m1/s1
InChIKeyHYRWWMHFULWFIC-HUQDUFEYSA-N
XLogP4.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 13424464
2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione
CID 14587143
2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 54142388
2-[(3S,5S)-2-oxo-5-phenylpyrrolidin-3-yl]isoindole-1,3-dione
CID 142755205
2-[(1R)-2-phenylcyclopentyl]isoindole-1,3-dione
CID 142191199
2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 43810264
cis-(1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888066
trans-(1S,2S)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888068
2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione
CID 101351228
7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid
CID 174345841
2-ethyl-3-naphthalen-2-ylpyrrolidine
CID 62354972
[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate
CID 86743759

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione (CID 174346839) is 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione is O=C1N[C@H](CO)C(c2ccc3ccccc3c2)CC[C@H](c2ccccc2)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione?
The InChIKey is HYRWWMHFULWFIC-HUQDUFEYSA-N. The full InChI is InChI=1S/C32H28N2O4/c35-19-28-24(23-15-14-20-8-4-5-11-22(20)18-23)16-17-25(21-9-2-1-3-10-21)29(30(36)33-28)34-31(37)26-12-6-7-13-27(26)32(34)38/h1-15,18,24-25,28-29,35H,16-17,19H2,(H,33,36)/t24?,25-,28-,29?/m1/s1.
What are the key properties of 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione?
2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione has a molecular weight of 504.59 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 174346839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).