16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C79H103N23O8 — CID 158185264

About 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 158185264) has the molecular formula C79H103N23O8 and a molecular weight of 1502.85 g/mol. Its IUPAC name is 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

• Compound Name: 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
• PubChem CID: 158185264
• Molecular Formula: C79H103N23O8
• Molecular Weight: 1502.85 g/mol
• Exact Mass: 1501.84
• IUPAC Name: 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
• SMILES: CN(C)CCN1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.O=C1Nc2cn(C3CCN(CCO)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1c2
• InChI: InChI=1S/C28H39N9O2.C26H34N8O3.C25H30N6O3/c1-34(2)16-17-35-14-10-22(11-15-35)37-20-25-26(33-37)28(39)29-12-5-3-4-6-13-36-19-21(18-30-36)23-8-7-9-24(31-23)27(38)32-25;35-15-14-32-12-8-20(9-13-32)34-18-23-24(31-34)26(37)27-10-3-1-2-4-11-33-17-19(16-28-33)21-6-5-7-22(29-21)25(36)30-23;32-24-19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-1-3-10-26-25(33)23-22(28-24)17-31(29-23)21-8-12-34-13-9-21/h7-9,18-20,22H,3-6,10-17H2,1-2H3,(H,29,39)(H,32,38);5-7,16-18,20,35H,1-4,8-15H2,(H,27,37)(H,30,36);5-7,14-17,21H,1-4,8-13H2,(H,26,33)(H,28,32)
• InChIKey: FZBKTPWGDMAKMF-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 346.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1502.85
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

The IUPAC name of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 158185264) is 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

What is the SMILES notation for 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

The canonical SMILES for 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is CN(C)CCN1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.O=C1Nc2cn(C3CCN(CCO)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1c2.

What is the InChIKey of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

The InChIKey is FZBKTPWGDMAKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O2.C26H34N8O3.C25H30N6O3/c1-34(2)16-17-35-14-10-22(11-15-35)37-20-25-26(33-37)28(39)29-12-5-3-4-6-13-36-19-21(18-30-36)23-8-7-9-24(31-23)27(38)32-25;35-15-14-32-12-8-20(9-13-32)34-18-23-24(31-34)26(37)27-10-3-1-2-4-11-33-17-19(16-28-33)21-6-5-7-22(29-21)25(36)30-23;32-24-19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-1-3-10-26-25(33)23-22(28-24)17-31(29-23)21-8-12-34-13-9-21/h7-9,18-20,22H,3-6,10-17H2,1-2H3,(H,29,39)(H,32,38);5-7,16-18,20,35H,1-4,8-15H2,(H,27,37)(H,30,36);5-7,14-17,21H,1-4,8-13H2,(H,26,33)(H,28,32).

What are the key properties of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?

16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 1502.85 g/mol, XLogP of 8.88, 8 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 158185264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).