(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H29NO2 — CID 7323246

IUPAC(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)[C@@H]2C1
InChIInChI=1S/C21H29NO2/c1-13-2-3-17-18(6-13)20(24)22(19(17)23)5-4-21-10-14-7-15(11-21)9-16(8-14)12-21/h2,14-18H,3-12H2,1H3/t14?,15?,16?,17-,18-,21?/m1/s1
InChIKeyADRMBVOXEALUIY-GRIAEXQCSA-N
MW327.47 g/mol
LogP3.93
Rot. Bonds3

About (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7323246) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7323246
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)[C@@H]2C1
InChIInChI=1S/C21H29NO2/c1-13-2-3-17-18(6-13)20(24)22(19(17)23)5-4-21-10-14-7-15(11-21)9-16(8-14)12-21/h2,14-18H,3-12H2,1H3/t14?,15?,16?,17-,18-,21?/m1/s1
InChIKeyADRMBVOXEALUIY-GRIAEXQCSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7323246) is (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ADRMBVOXEALUIY-GRIAEXQCSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13-2-3-17-18(6-13)20(24)22(19(17)23)5-4-21-10-14-7-15(11-21)9-16(8-14)12-21/h2,14-18H,3-12H2,1H3/t14?,15?,16?,17-,18-,21?/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 327.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7323246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).