3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H46N10O6 — CID 167063499

About 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167063499) has the molecular formula C39H46N10O6 and a molecular weight of 750.86 g/mol. Its IUPAC name is 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167063499
• Molecular Formula: C39H46N10O6
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.36
• IUPAC Name: 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(N4CCN(CC5CCN(C(=O)N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)ccc3C2O)C(=O)N1
• InChI: InChI=1S/C39H46N10O6/c50-33-4-2-1-3-28(33)30-20-32-35(43-42-30)40-21-26-23-47(17-18-48(26)32)39(55)46-11-9-24(10-12-46)22-44-13-15-45(16-14-44)25-5-6-27-29(19-25)38(54)49(37(27)53)31-7-8-34(51)41-36(31)52/h1-6,19-20,24,26,31,37,50,53H,7-18,21-23H2,(H,40,43)(H,41,51,52)/t26-,31?,37?/m0/s1
• InChIKey: YOIWKPORTYURSQ-JNYMTVQBSA-N
• XLogP: 1.67
• TPSA: 178.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167063499) is 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cc(N4CCN(CC5CCN(C(=O)N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)CC5)CC4)ccc3C2O)C(=O)N1.

What is the InChIKey of 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YOIWKPORTYURSQ-JNYMTVQBSA-N. The full InChI is InChI=1S/C39H46N10O6/c50-33-4-2-1-3-28(33)30-20-32-35(43-42-30)40-21-26-23-47(17-18-48(26)32)39(55)46-11-9-24(10-12-46)22-44-13-15-45(16-14-44)25-5-6-27-29(19-25)38(54)49(37(27)53)31-7-8-34(51)41-36(31)52/h1-6,19-20,24,26,31,37,50,53H,7-18,21-23H2,(H,40,43)(H,41,51,52)/t26-,31?,37?/m0/s1.

What are the key properties of 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 750.86 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-hydroxy-5-[4-[[1-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167063499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).