(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C20H24N2O4 — CID 6958945

IUPAC(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@@]12CC=CC[C@H]1C(=O)N(CCN1C(=O)[C@@H]3CC=CC[C@]3(C)C1=O)C2=O
InChIInChI=1S/C20H24N2O4/c1-19-9-5-3-7-13(19)15(23)21(17(19)25)11-12-22-16(24)14-8-4-6-10-20(14,2)18(22)26/h3-6,13-14H,7-12H2,1-2H3/t13-,14-,19-,20+/m0/s1
InChIKeyIOWPIAKWRDDMBS-WZBLMQSHSA-N
MW356.42 g/mol
LogP1.67
Rot. Bonds3

About (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6958945) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID6958945
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC[C@@]12CC=CC[C@H]1C(=O)N(CCN1C(=O)[C@@H]3CC=CC[C@]3(C)C1=O)C2=O
InChIInChI=1S/C20H24N2O4/c1-19-9-5-3-7-13(19)15(23)21(17(19)25)11-12-22-16(24)14-8-4-6-10-20(14,2)18(22)26/h3-6,13-14H,7-12H2,1-2H3/t13-,14-,19-,20+/m0/s1
InChIKeyIOWPIAKWRDDMBS-WZBLMQSHSA-N
XLogP1.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 3268771
(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6949403
(4bS,8aR)-4b-methyl-4,5,8,8a-tetrahydro-1H-fluoren-9-one
CID 134453128
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 65121895
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104743765
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 13094712
(3aS,7aR)-3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 13094714
2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62662883

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6958945) is (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is C[C@@]12CC=CC[C@H]1C(=O)N(CCN1C(=O)[C@@H]3CC=CC[C@]3(C)C1=O)C2=O.
What is the InChIKey of (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is IOWPIAKWRDDMBS-WZBLMQSHSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-19-9-5-3-7-13(19)15(23)21(17(19)25)11-12-22-16(24)14-8-4-6-10-20(14,2)18(22)26/h3-6,13-14H,7-12H2,1-2H3/t13-,14-,19-,20+/m0/s1.
What are the key properties of (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 356.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6958945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).