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

C40H48N10O6 — CID 163293937

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

3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163293937) has the molecular formula C40H48N10O6 and a molecular weight of 764.89 g/mol. Its IUPAC name is 3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163293937
• Molecular Formula: C40H48N10O6
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.38
• IUPAC Name: 3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(N4CCC(CN5CCN(C(=O)N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)C(CO)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H48N10O6/c51-24-29-22-45(20-25-9-11-46(12-10-25)27-6-5-26-21-50(39(55)31(26)17-27)33-7-8-36(53)42-38(33)54)13-15-49(29)40(56)47-14-16-48-28(23-47)19-41-37-34(48)18-32(43-44-37)30-3-1-2-4-35(30)52/h1-6,17-18,25,28-29,33,51-52H,7-16,19-24H2,(H,41,44)(H,42,53,54)/t28-,29?,33?/m0/s1
• InChIKey: MEISCFIRIQWMGY-QBHAZGNGSA-N
• XLogP: 1.54
• TPSA: 178.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	1.54
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-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163293937) is 3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CCC(CN5CCN(C(=O)N6CCN7c8cc(-c9ccccc9O)nnc8NC[C@H]7C6)C(CO)C5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is MEISCFIRIQWMGY-QBHAZGNGSA-N. The full InChI is InChI=1S/C40H48N10O6/c51-24-29-22-45(20-25-9-11-46(12-10-25)27-6-5-26-21-50(39(55)31(26)17-27)33-7-8-36(53)42-38(33)54)13-15-49(29)40(56)47-14-16-48-28(23-47)19-41-37-34(48)18-32(43-44-37)30-3-1-2-4-35(30)52/h1-6,17-18,25,28-29,33,51-52H,7-16,19-24H2,(H,41,44)(H,42,53,54)/t28-,29?,33?/m0/s1.

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

3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 764.89 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[3-(hydroxymethyl)-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163293937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).