16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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

C47H44N10O6 — CID 164948357

About 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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 164948357) has the molecular formula C47H44N10O6 and a molecular weight of 844.93 g/mol. Its IUPAC name is 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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: 164948357
• Molecular Formula: C47H44N10O6
• Molecular Weight: 844.93 g/mol
• Exact Mass: 844.34
• IUPAC Name: 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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(Cc6ncc7cc8n(c7n6)C6(CCCCC6)CCC8=O)nc5)CC3)ccc2CC4)C(=O)N1
• InChI: InChI=1S/C47H44N10O6/c58-39-12-15-47(13-2-1-3-14-47)57-38(39)22-30-25-49-40(50-42(30)57)23-31-8-9-32(26-48-31)54-16-18-55(19-17-54)44(61)29-7-5-27-4-6-28-20-33-34(24-36(28)53-52-35(27)21-29)46(63)56(45(33)62)37-10-11-41(59)51-43(37)60/h5,7-9,20-22,24-26,37H,1-4,6,10-19,23H2,(H,51,59,60)/b53-52-
• InChIKey: YRMCKHXTSQIDOU-BBCRLRBNSA-N
• XLogP: 5.93
• TPSA: 192.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.93
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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 164948357) is 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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(Cc6ncc7cc8n(c7n6)C6(CCCCC6)CCC8=O)nc5)CC3)ccc2CC4)C(=O)N1.

What is the InChIKey of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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 YRMCKHXTSQIDOU-BBCRLRBNSA-N. The full InChI is InChI=1S/C47H44N10O6/c58-39-12-15-47(13-2-1-3-14-47)57-38(39)22-30-25-49-40(50-42(30)57)23-31-8-9-32(26-48-31)54-16-18-55(19-17-54)44(61)29-7-5-27-4-6-28-20-33-34(24-36(28)53-52-35(27)21-29)46(63)56(45(33)62)37-10-11-41(59)51-43(37)60/h5,7-9,20-22,24-26,37H,1-4,6,10-19,23H2,(H,51,59,60)/b53-52-.

What are the key properties of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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 844.93 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,6-dioxopiperidin-3-yl)-6-[4-[6-[(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)methyl]-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 164948357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).