8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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

C84H99N31O9 — CID 158999189

About 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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

8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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 (PubChem CID 158999189) has the molecular formula C84H99N31O9 and a molecular weight of 1686.92 g/mol. Its IUPAC name is 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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.

Molecular Properties

• Compound Name: 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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
• PubChem CID: 158999189
• Molecular Formula: C84H99N31O9
• Molecular Weight: 1686.92 g/mol
• Exact Mass: 1685.82
• IUPAC Name: 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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
• SMILES: CN1CCCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CC1.CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CC1.Cn1cc2c(n1)C(=O)NCC1CCN(CCn3cc(cn3)-c3cccc(n3)C(=O)N2)C1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
• InChI: InChI=1S/C24H29N7O3.C21H24N8O2.C20H24N8O2.C19H22N8O2/c32-23-20-7-5-6-19(27-20)17-14-26-30(15-17)11-4-2-1-3-10-25-24(33)22-21(28-23)16-31(29-22)18-8-12-34-13-9-18;1-27-13-18-19(26-27)21(31)22-9-14-5-6-28(11-14)7-8-29-12-15(10-23-29)16-3-2-4-17(24-16)20(30)25-18;1-26-8-4-7-21-20(30)18-17(13-27(2)25-18)24-19(29)16-6-3-5-15(23-16)14-11-22-28(12-14)10-9-26;1-25-7-6-20-19(29)17-16(12-26(2)24-17)23-18(28)15-5-3-4-14(22-15)13-10-21-27(11-13)9-8-25/h5-7,14-16,18H,1-4,8-13H2,(H,25,33)(H,28,32);2-4,10,12-14H,5-9,11H2,1H3,(H,22,31)(H,25,30);3,5-6,11-13H,4,7-10H2,1-2H3,(H,21,30)(H,24,29);3-5,10-12H,6-9H2,1-2H3,(H,20,29)(H,23,28)
• InChIKey: JRDAZCRQGDLLOR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 445.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 1
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1686.92
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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?

The IUPAC name of 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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 (CID 158999189) is 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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.

What is the SMILES notation for 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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?

The canonical SMILES for 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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 is CN1CCCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CC1.CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CC1.Cn1cc2c(n1)C(=O)NCC1CCN(CCn3cc(cn3)-c3cccc(n3)C(=O)N2)C1.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.

What is the InChIKey of 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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?

The InChIKey is JRDAZCRQGDLLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3.C21H24N8O2.C20H24N8O2.C19H22N8O2/c32-23-20-7-5-6-19(27-20)17-14-26-30(15-17)11-4-2-1-3-10-25-24(33)22-21(28-23)16-31(29-22)18-8-12-34-13-9-18;1-27-13-18-19(26-27)21(31)22-9-14-5-6-28(11-14)7-8-29-12-15(10-23-29)16-3-2-4-17(24-16)20(30)25-18;1-26-8-4-7-21-20(30)18-17(13-27(2)25-18)24-19(29)16-6-3-5-15(23-16)14-11-22-28(12-14)10-9-26;1-25-7-6-20-19(29)17-16(12-26(2)24-17)23-18(28)15-5-3-4-14(22-15)13-10-21-27(11-13)9-8-25/h5-7,14-16,18H,1-4,8-13H2,(H,25,33)(H,28,32);2-4,10,12-14H,5-9,11H2,1H3,(H,22,31)(H,25,30);3,5-6,11-13H,4,7-10H2,1-2H3,(H,21,30)(H,24,29);3-5,10-12H,6-9H2,1-2H3,(H,20,29)(H,23,28).

What are the key properties of 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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?

8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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 has a molecular weight of 1686.92 g/mol, XLogP of 5.65, 1 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8,16-dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-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 is sourced from PubChem (CID 158999189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).