(3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H34N2O3 — CID 100629782

IUPAC(3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC[C@]2(CC=CCC2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C24H34N2O3/c1-17(2)15-20(26-21(27)18-9-4-5-10-19(18)22(26)28)23(29)25-14-8-13-24(16-25)11-6-3-7-12-24/h3-6,17-20H,7-16H2,1-2H3/t18-,19-,20+,24+/m0/s1
InChIKeyUHFNYZJCUWZIHX-PWSZPPJVSA-N
MW398.55 g/mol
LogP3.70
Rot. Bonds4

About (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 100629782) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID100629782
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC[C@]2(CC=CCC2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C24H34N2O3/c1-17(2)15-20(26-21(27)18-9-4-5-10-19(18)22(26)28)23(29)25-14-8-13-24(16-25)11-6-3-7-12-24/h3-6,17-20H,7-16H2,1-2H3/t18-,19-,20+,24+/m0/s1
InChIKeyUHFNYZJCUWZIHX-PWSZPPJVSA-N
XLogP3.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 100629782) is (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)C[C@H](C(=O)N1CCC[C@]2(CC=CCC2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UHFNYZJCUWZIHX-PWSZPPJVSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-17(2)15-20(26-21(27)18-9-4-5-10-19(18)22(26)28)23(29)25-14-8-13-24(16-25)11-6-3-7-12-24/h3-6,17-20H,7-16H2,1-2H3/t18-,19-,20+,24+/m0/s1.
What are the key properties of (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 398.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2R)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 100629782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).