(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H30Cl2N4O6 — CID 98138120

About (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98138120) has the molecular formula C26H30Cl2N4O6 and a molecular weight of 565.45 g/mol. Its IUPAC name is (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 98138120
• Molecular Formula: C26H30Cl2N4O6
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.15
• IUPAC Name: (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C(CCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)N1CCN(C(=O)CCN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)CC1
• InChI: InChI=1S/C26H30Cl2N4O6/c27-15-1-3-17-19(13-15)25(37)31(23(17)35)7-5-21(33)29-9-11-30(12-10-29)22(34)6-8-32-24(36)18-4-2-16(28)14-20(18)26(32)38/h1-2,17-20H,3-14H2/t17-,18+,19-,20-/m0/s1
• InChIKey: TWNWNLQUGGAJEQ-YRPNKDGESA-N
• XLogP: 1.47
• TPSA: 115.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98138120) is (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)N1CCN(C(=O)CCN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)CC1.

What is the InChIKey of (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is TWNWNLQUGGAJEQ-YRPNKDGESA-N. The full InChI is InChI=1S/C26H30Cl2N4O6/c27-15-1-3-17-19(13-15)25(37)31(23(17)35)7-5-21(33)29-9-11-30(12-10-29)22(34)6-8-32-24(36)18-4-2-16(28)14-20(18)26(32)38/h1-2,17-20H,3-14H2/t17-,18+,19-,20-/m0/s1.

What are the key properties of (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 565.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98138120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).