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

C24H36N2O3 — CID 51608389

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide
SMILESCC[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36N2O3/c1-2-20(24-12-15-9-16(13-24)11-17(10-15)14-24)25-21(27)7-8-26-22(28)18-5-3-4-6-19(18)23(26)29/h15-20H,2-14H2,1H3,(H,25,27)/t15?,16?,17?,18-,19+,20-,24?/m0/s1
InChIKeyAHPNRCUJTWJFJA-LASWRBMDSA-N
MW400.56 g/mol
LogP3.66
Rot. Bonds6

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide (PubChem CID 51608389) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide
PubChem CID51608389
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide
SMILESCC[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36N2O3/c1-2-20(24-12-15-9-16(13-24)11-17(10-15)14-24)25-21(27)7-8-26-22(28)18-5-3-4-6-19(18)23(26)29/h15-20H,2-14H2,1H3,(H,25,27)/t15?,16?,17?,18-,19+,20-,24?/m0/s1
InChIKeyAHPNRCUJTWJFJA-LASWRBMDSA-N
XLogP3.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 19591273
N-(1-cyclopropylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 22110465
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1-cyclopropylethyl]propanamide
CID 8855775
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]propanamide
CID 11934349
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635279
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 100624051
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
CID 7977975
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 11928712
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide
CID 26180252
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55575236

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide (CID 51608389) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide is CC[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide?
The InChIKey is AHPNRCUJTWJFJA-LASWRBMDSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-2-20(24-12-15-9-16(13-24)11-17(10-15)14-24)25-21(27)7-8-26-22(28)18-5-3-4-6-19(18)23(26)29/h15-20H,2-14H2,1H3,(H,25,27)/t15?,16?,17?,18-,19+,20-,24?/m0/s1.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide has a molecular weight of 400.56 g/mol, XLogP of 3.66, 6 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,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(1-adamantyl)propyl]propanamide is sourced from PubChem (CID 51608389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).