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

C45H53N7O3 — CID 175914647

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

3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175914647) has the molecular formula C45H53N7O3 and a molecular weight of 739.97 g/mol. Its IUPAC name is 3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175914647
• Molecular Formula: C45H53N7O3
• Molecular Weight: 739.97 g/mol
• Exact Mass: 739.42
• IUPAC Name: 3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: NCCCn1cc(-c2cc(O)cc3ccccc23)c2cc(CN3CCC(CN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6)CC4)CC3)ccc21
• InChI: InChI=1S/C45H53N7O3/c46-14-3-15-51-30-41(39-25-37(53)24-33-4-1-2-5-38(33)39)40-22-32(6-9-42(40)51)27-48-16-12-31(13-17-48)26-49-18-20-50(21-19-49)36-8-7-34-28-52(29-35(34)23-36)43-10-11-44(54)47-45(43)55/h1-2,4-9,22-25,30-31,43,53H,3,10-21,26-29,46H2,(H,47,54,55)
• InChIKey: RNSFPYTZOHIFPN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 110.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175914647) is 3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

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

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

The InChIKey is RNSFPYTZOHIFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O3/c46-14-3-15-51-30-41(39-25-37(53)24-33-4-1-2-5-38(33)39)40-22-32(6-9-42(40)51)27-48-16-12-31(13-17-48)26-49-18-20-50(21-19-49)36-8-7-34-28-52(29-35(34)23-36)43-10-11-44(54)47-45(43)55/h1-2,4-9,22-25,30-31,43,53H,3,10-21,26-29,46H2,(H,47,54,55).

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

3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 739.97 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[1-[[1-(3-aminopropyl)-3-(3-hydroxynaphthalen-1-yl)indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175914647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).