(6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione

C54H59N11O8 — CID 170929341

About (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione

(6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione (PubChem CID 170929341) has the molecular formula C54H59N11O8 and a molecular weight of 990.13 g/mol. Its IUPAC name is (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione.

Molecular Properties

• Compound Name: (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione
• PubChem CID: 170929341
• Molecular Formula: C54H59N11O8
• Molecular Weight: 990.13 g/mol
• Exact Mass: 989.45
• IUPAC Name: (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione
• SMILES: C[C@H]1CN([C@@H]2CCN3Cc4cc5c(cc4OC[C@@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C54H59N11O8/c1-30-25-61(34-10-12-60-27-33-17-38-39(21-45(33)73-29-36(60)20-34)51(70)65(50(38)69)42-6-8-47(67)58-49(42)68)13-14-62(30)35-5-7-46(56-24-35)57-41-18-32(26-59(4)52(41)71)37-9-11-55-48(40(37)28-66)64-16-15-63-43(53(64)72)19-31-22-54(2,3)23-44(31)63/h5,7,9,11,17-19,21,24,26,30,34,36,42,66H,6,8,10,12-16,20,22-23,25,27-29H2,1-4H3,(H,56,57)(H,58,67,68)/t30-,34+,36-,42?/m0/s1
• InChIKey: IYBCGPSCZLGAJR-TYYCXOLWSA-N
• XLogP: 4.00
• TPSA: 207.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.13
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione?

The IUPAC name of (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione (CID 170929341) is (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione.

What is the SMILES notation for (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione?

The canonical SMILES for (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione is C[C@H]1CN([C@@H]2CCN3Cc4cc5c(cc4OC[C@@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione?

The InChIKey is IYBCGPSCZLGAJR-TYYCXOLWSA-N. The full InChI is InChI=1S/C54H59N11O8/c1-30-25-61(34-10-12-60-27-33-17-38-39(21-45(33)73-29-36(60)20-34)51(70)65(50(38)69)42-6-8-47(67)58-49(42)68)13-14-62(30)35-5-7-46(56-24-35)57-41-18-32(26-59(4)52(41)71)37-9-11-55-48(40(37)28-66)64-16-15-63-43(53(64)72)19-31-22-54(2,3)23-44(31)63/h5,7,9,11,17-19,21,24,26,30,34,36,42,66H,6,8,10,12-16,20,22-23,25,27-29H2,1-4H3,(H,56,57)(H,58,67,68)/t30-,34+,36-,42?/m0/s1.

What are the key properties of (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione?

(6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione has a molecular weight of 990.13 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione is sourced from PubChem (CID 170929341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).