16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione

C45H42N12O6 — CID 154688656

About 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione

16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione (PubChem CID 154688656) has the molecular formula C45H42N12O6 and a molecular weight of 846.91 g/mol. Its IUPAC name is 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione.

Molecular Properties

• Compound Name: 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione
• PubChem CID: 154688656
• Molecular Formula: C45H42N12O6
• Molecular Weight: 846.91 g/mol
• Exact Mass: 846.34
• IUPAC Name: 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione
• SMILES: O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)/N=N\c2cc(C(=O)N3CCN(c5ccc(Nc6ncc7cc8n(c7n6)C6(CCCCC6)CNC8=O)nc5)CC3)ccc2CC4)C(=O)N1
• InChI: InChI=1S/C45H42N12O6/c58-37-11-9-34(40(60)50-37)56-42(62)30-18-26-6-4-25-5-7-27(19-32(25)52-53-33(26)21-31(30)43(56)63)41(61)55-16-14-54(15-17-55)29-8-10-36(46-23-29)49-44-47-22-28-20-35-39(59)48-24-45(12-2-1-3-13-45)57(35)38(28)51-44/h5,7-8,10,18-23,34H,1-4,6,9,11-17,24H2,(H,48,59)(H,50,58,60)(H,46,47,49,51)/b53-52-
• InChIKey: PXOWKRVRKJCSQS-BBCRLRBNSA-N
• XLogP: 4.85
• TPSA: 216.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.91
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?

The IUPAC name of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione (CID 154688656) is 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione.

What is the SMILES notation for 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?

The canonical SMILES for 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione is O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)/N=N\c2cc(C(=O)N3CCN(c5ccc(Nc6ncc7cc8n(c7n6)C6(CCCCC6)CNC8=O)nc5)CC3)ccc2CC4)C(=O)N1.

What is the InChIKey of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?

The InChIKey is PXOWKRVRKJCSQS-BBCRLRBNSA-N. The full InChI is InChI=1S/C45H42N12O6/c58-37-11-9-34(40(60)50-37)56-42(62)30-18-26-6-4-25-5-7-27(19-32(25)52-53-33(26)21-31(30)43(56)63)41(61)55-16-14-54(15-17-55)29-8-10-36(46-23-29)49-44-47-22-28-20-35-39(59)48-24-45(12-2-1-3-13-45)57(35)38(28)51-44/h5,7-8,10,18-23,34H,1-4,6,9,11-17,24H2,(H,48,59)(H,50,58,60)(H,46,47,49,51)/b53-52-.

What are the key properties of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?

16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione has a molecular weight of 846.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione is sourced from PubChem (CID 154688656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).