5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H49N7O5 — CID 175914702

About 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175914702) has the molecular formula C45H49N7O5 and a molecular weight of 767.93 g/mol. Its IUPAC name is 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175914702
• Molecular Formula: C45H49N7O5
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.38
• IUPAC Name: 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: NCCCn1cc(-c2cc(O)cc3ccccc23)c2cc(CN3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ccc21
• InChI: InChI=1S/C45H49N7O5/c46-14-3-15-51-28-39(36-25-33(53)23-31-4-1-2-5-34(31)36)37-22-30(6-9-40(37)51)27-48-16-12-29(13-17-48)26-49-18-20-50(21-19-49)32-7-8-35-38(24-32)45(57)52(44(35)56)41-10-11-42(54)47-43(41)55/h1-2,4-9,22-25,28-29,41,53H,3,10-21,26-27,46H2,(H,47,54,55)
• InChIKey: WKXIVNRJEKFWNN-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 144.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175914702) is 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCCCn1cc(-c2cc(O)cc3ccccc23)c2cc(CN3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ccc21.

What is the InChIKey of 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WKXIVNRJEKFWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N7O5/c46-14-3-15-51-28-39(36-25-33(53)23-31-4-1-2-5-34(31)36)37-22-30(6-9-40(37)51)27-48-16-12-29(13-17-48)26-49-18-20-50(21-19-49)32-7-8-35-38(24-32)45(57)52(44(35)56)41-10-11-42(54)47-43(41)55/h1-2,4-9,22-25,28-29,41,53H,3,10-21,26-27,46H2,(H,47,54,55).

What are the key properties of 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 767.93 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175914702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).