(3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H23Cl2N3O5 — CID 51600486

IUPAC(3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(Cc1ccco1)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C23H23Cl2N3O5/c24-13-3-5-16-18(8-13)22(31)27(20(16)29)11-26(10-15-2-1-7-33-15)12-28-21(30)17-6-4-14(25)9-19(17)23(28)32/h1-4,7,16-19H,5-6,8-12H2/t16-,17-,18-,19+/m1/s1
InChIKeyVMTOLTXHEHDERM-MKXGPGLRSA-N
MW492.36 g/mol
LogP3.03
Rot. Bonds6

About (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51600486) has the molecular formula C23H23Cl2N3O5 and a molecular weight of 492.36 g/mol. Its IUPAC name is (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51600486
Molecular FormulaC23H23Cl2N3O5
Molecular Weight492.36 g/mol
Exact Mass491.10
IUPAC Name(3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(Cc1ccco1)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C23H23Cl2N3O5/c24-13-3-5-16-18(8-13)22(31)27(20(16)29)11-26(10-15-2-1-7-33-15)12-28-21(30)17-6-4-14(25)9-19(17)23(28)32/h1-4,7,16-19H,5-6,8-12H2/t16-,17-,18-,19+/m1/s1
InChIKeyVMTOLTXHEHDERM-MKXGPGLRSA-N
XLogP3.03
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(1R,2S,6R,7R)-4-[[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl-(furan-2-ylmethyl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125027432
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 714898
(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712391
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 90485172
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
1-(furan-2-yl)-N,N-bis(pyrazol-1-ylmethyl)methanamine
CID 122369866
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)acetamide
CID 2870948
5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 45127943
2-[[ethyl(furan-2-ylmethyl)amino]methyl]-3,5-dimethylcyclohexan-1-one
CID 64736787
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CID 2058206

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51600486) is (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CN(Cc1ccco1)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VMTOLTXHEHDERM-MKXGPGLRSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5/c24-13-3-5-16-18(8-13)22(31)27(20(16)29)11-26(10-15-2-1-7-33-15)12-28-21(30)17-6-4-14(25)9-19(17)23(28)32/h1-4,7,16-19H,5-6,8-12H2/t16-,17-,18-,19+/m1/s1.
What are the key properties of (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 492.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-(furan-2-ylmethyl)amino]methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51600486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).