(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C21H26N2O3 — CID 11917772

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C21H26N2O3/c1-13(23-20(25)16-10-4-5-11-17(16)21(23)26)19(24)22-18-12-6-8-14-7-2-3-9-15(14)18/h2-3,7,9,13,16-18H,4-6,8,10-12H2,1H3,(H,22,24)/t13-,16-,17-,18+/m0/s1
InChIKeyGXWDDDAUINPZRP-XDKFSHSGSA-N
MW354.45 g/mol
LogP2.74
Rot. Bonds3

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 11917772) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID11917772
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C21H26N2O3/c1-13(23-20(25)16-10-4-5-11-17(16)21(23)26)19(24)22-18-12-6-8-14-7-2-3-9-15(14)18/h2-3,7,9,13,16-18H,4-6,8,10-12H2,1H3,(H,22,24)/t13-,16-,17-,18+/m0/s1
InChIKeyGXWDDDAUINPZRP-XDKFSHSGSA-N
XLogP2.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide with MolForge

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4781124
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 2559883
(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 94809577
(2S)-2-amino-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 61155981
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
(2S)-2-(2-methoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99132182
(2R)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832813
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7558745
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4782895
3-amino-2-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119674447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 11917772) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is C[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is GXWDDDAUINPZRP-XDKFSHSGSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(23-20(25)16-10-4-5-11-17(16)21(23)26)19(24)22-18-12-6-8-14-7-2-3-9-15(14)18/h2-3,7,9,13,16-18H,4-6,8,10-12H2,1H3,(H,22,24)/t13-,16-,17-,18+/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 354.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 11917772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).