(3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one

C21H31NO2 — CID 7312861

IUPAC(3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one
SMILESCO[C@H]1c2ccccc2C(=O)N1C1CCCCCCCCCCC1
InChIInChI=1S/C21H31NO2/c1-24-21-19-16-12-11-15-18(19)20(23)22(21)17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-17,21H,2-10,13-14H2,1H3/t21-/m0/s1
InChIKeyVGXDNDRHFPFNLL-NRFANRHFSA-N
MW329.48 g/mol
LogP5.46
Rot. Bonds2

About (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one

(3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one (PubChem CID 7312861) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one
PubChem CID7312861
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one
SMILESCO[C@H]1c2ccccc2C(=O)N1C1CCCCCCCCCCC1
InChIInChI=1S/C21H31NO2/c1-24-21-19-16-12-11-15-18(19)20(23)22(21)17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-17,21H,2-10,13-14H2,1H3/t21-/m0/s1
InChIKeyVGXDNDRHFPFNLL-NRFANRHFSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-cyclohexyl-3-hydroxy-3H-isoindol-1-one
CID 41068708
2-cyclopentyloxy-3-methoxy-3H-isoindol-1-one
CID 142724203
3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457479
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 10042596
2-cyclodecylisoindole-1,3-dione
CID 123786237
N-butan-2-yl-2-cycloheptyl-3-oxo-1H-isoindole-1-carboxamide
CID 4279148
N-tert-butyl-6-cyclohexyl-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
CID 53243914
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-methoxy-3H-isoindol-1-one
CID 57240400
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120

Frequently Asked Questions

What is the IUPAC name of (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one?
The IUPAC name of (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one (CID 7312861) is (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one is CO[C@H]1c2ccccc2C(=O)N1C1CCCCCCCCCCC1.
What is the InChIKey of (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one?
The InChIKey is VGXDNDRHFPFNLL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31NO2/c1-24-21-19-16-12-11-15-18(19)20(23)22(21)17-13-9-7-5-3-2-4-6-8-10-14-17/h11-12,15-17,21H,2-10,13-14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one?
(3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one has a molecular weight of 329.48 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 7312861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).