3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide

C23H30N2O3 — CID 8500657

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C23H30N2O3/c1-15(2)14-17-8-10-18(11-9-17)16(3)24-21(26)12-13-25-22(27)19-6-4-5-7-20(19)23(25)28/h4-5,8-11,15-16,19-20H,6-7,12-14H2,1-3H3,(H,24,26)/t16-,19-,20+/m1/s1
InChIKeyJWDKHBASHBNFFX-AHRSYUTCSA-N
MW382.50 g/mol
LogP3.40
Rot. Bonds7

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide (PubChem CID 8500657) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
PubChem CID8500657
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C23H30N2O3/c1-15(2)14-17-8-10-18(11-9-17)16(3)24-21(26)12-13-25-22(27)19-6-4-5-7-20(19)23(25)28/h4-5,8-11,15-16,19-20H,6-7,12-14H2,1-3H3,(H,24,26)/t16-,19-,20+/m1/s1
InChIKeyJWDKHBASHBNFFX-AHRSYUTCSA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125043959
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
CID 133249974
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 99941505
methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 45354039
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 51525831
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrazol-1-ylpropanamide
CID 86979952
4-methoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide
CID 86997778
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide (CID 8500657) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide is CC(C)Cc1ccc([C@@H](C)NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide?
The InChIKey is JWDKHBASHBNFFX-AHRSYUTCSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)14-17-8-10-18(11-9-17)16(3)24-21(26)12-13-25-22(27)19-6-4-5-7-20(19)23(25)28/h4-5,8-11,15-16,19-20H,6-7,12-14H2,1-3H3,(H,24,26)/t16-,19-,20+/m1/s1.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide has a molecular weight of 382.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 8500657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).