10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione

C87H98N30O15 — CID 159233501

About 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione

10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (PubChem CID 159233501) has the molecular formula C87H98N30O15 and a molecular weight of 1803.94 g/mol. Its IUPAC name is 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione.

Molecular Properties

• Compound Name: 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
• PubChem CID: 159233501
• Molecular Formula: C87H98N30O15
• Molecular Weight: 1803.94 g/mol
• Exact Mass: 1802.78
• IUPAC Name: 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
• SMILES: CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CCOC1=O.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(n1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCn2cc(cn2)-c2cccc1c2
• InChI: InChI=1S/C24H28N6O3.C22H24N8O5.C21H24N8O3.C20H22N8O4/c31-23-18-6-4-5-17(13-18)19-14-26-29(15-19)10-3-1-2-9-25-24(32)22-21(27-23)16-30(28-22)20-7-11-33-12-8-20;1-28-13-18-19(27-28)21(32)23-10-15-12-29(5-7-34-15)22(33)35-8-6-30-11-14(9-24-30)16-3-2-4-17(25-16)20(31)26-18;1-27-13-18-19(26-27)21(31)22-10-15-12-28(7-8-32-15)5-6-29-11-14(9-23-29)16-3-2-4-17(24-16)20(30)25-18;1-26-7-6-21-19(30)17-16(12-27(2)25-17)24-18(29)15-5-3-4-14(23-15)13-10-22-28(11-13)8-9-32-20(26)31/h4-6,13-16,20H,1-3,7-12H2,(H,25,32)(H,27,31);2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,23,32)(H,26,31);2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,22,31)(H,25,30);3-5,10-12H,6-9H2,1-2H3,(H,21,30)(H,24,29)
• InChIKey: KTEOXWVQLQFLJP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 504.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 1
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.94
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?

The IUPAC name of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (CID 159233501) is 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione.

What is the SMILES notation for 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?

The canonical SMILES for 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione is CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CCOC1=O.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(n1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCn2cc(cn2)-c2cccc1c2.

What is the InChIKey of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?

The InChIKey is KTEOXWVQLQFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.C22H24N8O5.C21H24N8O3.C20H22N8O4/c31-23-18-6-4-5-17(13-18)19-14-26-29(15-19)10-3-1-2-9-25-24(32)22-21(27-23)16-30(28-22)20-7-11-33-12-8-20;1-28-13-18-19(27-28)21(32)23-10-15-12-29(5-7-34-15)22(33)35-8-6-30-11-14(9-24-30)16-3-2-4-17(25-16)20(31)26-18;1-27-13-18-19(26-27)21(31)22-10-15-12-28(7-8-32-15)5-6-29-11-14(9-23-29)16-3-2-4-17(24-16)20(30)25-18;1-26-7-6-21-19(30)17-16(12-27(2)25-17)24-18(29)15-5-3-4-14(23-15)13-10-22-28(11-13)8-9-32-20(26)31/h4-6,13-16,20H,1-3,7-12H2,(H,25,32)(H,27,31);2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,23,32)(H,26,31);2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,22,31)(H,25,30);3-5,10-12H,6-9H2,1-2H3,(H,21,30)(H,24,29).

What are the key properties of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?

10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione has a molecular weight of 1803.94 g/mol, XLogP of 4.89, 1 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione is sourced from PubChem (CID 159233501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).