2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

C43H44N8O4 — CID 177338956

About 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (PubChem CID 177338956) has the molecular formula C43H44N8O4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.

Molecular Properties

• Compound Name: 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
• PubChem CID: 177338956
• Molecular Formula: C43H44N8O4
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.35
• IUPAC Name: 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
• SMILES: [H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C2CCN(C3CCN(c4ncc5c6c(cccc46)N(C4CCC(=O)NC4O)C5=O)CC3)CC2)cc1)c1ccccc1O
• InChI: InChI=1S/C43H44N8O4/c44-33-18-23-50(37(33)24-34(45)30-4-1-2-7-38(30)52)29-10-8-26(9-11-29)27-14-19-48(20-15-27)28-16-21-49(22-17-28)41-31-5-3-6-35-40(31)32(25-46-41)43(55)51(35)36-12-13-39(53)47-42(36)54/h1-11,18,23-25,27-28,36,42,44-45,52,54H,12-17,19-22H2,(H,47,53)/b37-24+,44-33+,45-34-
• InChIKey: JQLURICLQVIZSP-UWMFCIJISA-N
• XLogP: 5.65
• TPSA: 160.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?

The IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (CID 177338956) is 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.

What is the SMILES notation for 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?

The canonical SMILES for 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is [H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C2CCN(C3CCN(c4ncc5c6c(cccc46)N(C4CCC(=O)NC4O)C5=O)CC3)CC2)cc1)c1ccccc1O.

What is the InChIKey of 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?

The InChIKey is JQLURICLQVIZSP-UWMFCIJISA-N. The full InChI is InChI=1S/C43H44N8O4/c44-33-18-23-50(37(33)24-34(45)30-4-1-2-7-38(30)52)29-10-8-26(9-11-29)27-14-19-48(20-15-27)28-16-21-49(22-17-28)41-31-5-3-6-35-40(31)32(25-46-41)43(55)51(35)36-12-13-39(53)47-42(36)54/h1-11,18,23-25,27-28,36,42,44-45,52,54H,12-17,19-22H2,(H,47,53)/b37-24+,44-33+,45-34-.

What are the key properties of 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?

2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one has a molecular weight of 736.88 g/mol, XLogP of 5.65, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is sourced from PubChem (CID 177338956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).