(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H24N2O4 — CID 98345775

IUPAC(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1cccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C24H24N2O4/c27-21-17-8-1-2-9-18(17)22(28)25(21)13-15-6-5-7-16(12-15)14-26-23(29)19-10-3-4-11-20(19)24(26)30/h1-7,12,17-20H,8-11,13-14H2/t17-,18-,19-,20+/m0/s1
InChIKeySBNXKMSVNGEWNJ-LWYYNNOASA-N
MW404.47 g/mol
LogP2.59
Rot. Bonds4

About (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98345775) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98345775
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1cccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C24H24N2O4/c27-21-17-8-1-2-9-18(17)22(28)25(21)13-15-6-5-7-16(12-15)14-26-23(29)19-10-3-4-11-20(19)24(26)30/h1-7,12,17-20H,8-11,13-14H2/t17-,18-,19-,20+/m0/s1
InChIKeySBNXKMSVNGEWNJ-LWYYNNOASA-N
XLogP2.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.59
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

(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 47004137
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
(3aS,7aR)-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9171616
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98572846
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3491079

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98345775) is (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1cccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SBNXKMSVNGEWNJ-LWYYNNOASA-N. The full InChI is InChI=1S/C24H24N2O4/c27-21-17-8-1-2-9-18(17)22(28)25(21)13-15-6-5-7-16(12-15)14-26-23(29)19-10-3-4-11-20(19)24(26)30/h1-7,12,17-20H,8-11,13-14H2/t17-,18-,19-,20+/m0/s1.
What are the key properties of (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 404.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98345775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).