3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H55N7O7 — CID 167395331

About 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167395331) has the molecular formula C46H55N7O7 and a molecular weight of 817.99 g/mol. Its IUPAC name is 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167395331
• Molecular Formula: C46H55N7O7
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.42
• IUPAC Name: 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCOC1CC1c1cc2c(-c3cc(O)c(CN4CCN(CCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)c(OC)c3)cn(C)c(=O)c2cn1
• InChI: InChI=1S/C46H55N7O7/c1-4-60-42-23-34(42)38-22-33-35(24-47-38)45(57)49(2)26-36(33)30-19-40(54)37(41(20-30)59-3)27-51-17-15-50(16-18-51)12-9-28-10-13-52(14-11-28)31-6-5-29-25-53(46(58)32(29)21-31)39-7-8-43(55)48-44(39)56/h5-6,19-22,24,26,28,34,39,42,54H,4,7-18,23,25,27H2,1-3H3,(H,48,55,56)
• InChIKey: ZADROQPCSDRXOK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 149.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167395331) is 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCOC1CC1c1cc2c(-c3cc(O)c(CN4CCN(CCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)c(OC)c3)cn(C)c(=O)c2cn1.

What is the InChIKey of 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZADROQPCSDRXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N7O7/c1-4-60-42-23-34(42)38-22-33-35(24-47-38)45(57)49(2)26-36(33)30-19-40(54)37(41(20-30)59-3)27-51-17-15-50(16-18-51)12-9-28-10-13-52(14-11-28)31-6-5-29-25-53(46(58)32(29)21-31)39-7-8-43(55)48-44(39)56/h5-6,19-22,24,26,28,34,39,42,54H,4,7-18,23,25,27H2,1-3H3,(H,48,55,56).

What are the key properties of 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 817.99 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167395331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).