3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione

C54H61N11O7 — CID 170929616

About 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione

3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione (PubChem CID 170929616) has the molecular formula C54H61N11O7 and a molecular weight of 976.15 g/mol. Its IUPAC name is 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione
• PubChem CID: 170929616
• Molecular Formula: C54H61N11O7
• Molecular Weight: 976.15 g/mol
• Exact Mass: 975.48
• IUPAC Name: 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN([C@H]2CCN3Cc4cc5c(cc4OC[C@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C54H61N11O7/c1-31-25-61(36-10-12-60-27-35-17-33-28-65(43-6-8-48(67)58-50(43)68)51(69)40(33)21-46(35)72-30-38(60)20-36)13-14-62(31)37-5-7-47(56-24-37)57-42-18-34(26-59(4)52(42)70)39-9-11-55-49(41(39)29-66)64-16-15-63-44(53(64)71)19-32-22-54(2,3)23-45(32)63/h5,7,9,11,17-19,21,24,26,31,36,38,43,66H,6,8,10,12-16,20,22-23,25,27-30H2,1-4H3,(H,56,57)(H,58,67,68)/t31-,36-,38+,43?/m0/s1
• InChIKey: PFASDXADXKEXFT-SCMXUZBDSA-N
• XLogP: 4.36
• TPSA: 190.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.15
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione (CID 170929616) is 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione is C[C@H]1CN([C@H]2CCN3Cc4cc5c(cc4OC[C@H]3C2)C(=O)N(C2CCC(=O)NC2=O)C5)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione?

The InChIKey is PFASDXADXKEXFT-SCMXUZBDSA-N. The full InChI is InChI=1S/C54H61N11O7/c1-31-25-61(36-10-12-60-27-35-17-33-28-65(43-6-8-48(67)58-50(43)68)51(69)40(33)21-46(35)72-30-38(60)20-36)13-14-62(31)37-5-7-47(56-24-37)57-42-18-34(26-59(4)52(42)70)39-9-11-55-49(41(39)29-66)64-16-15-63-44(53(64)71)19-32-22-54(2,3)23-45(32)63/h5,7,9,11,17-19,21,24,26,31,36,38,43,66H,6,8,10,12-16,20,22-23,25,27-30H2,1-4H3,(H,56,57)(H,58,67,68)/t31-,36-,38+,43?/m0/s1.

What are the key properties of 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione?

3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione has a molecular weight of 976.15 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,8R)-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]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione is sourced from PubChem (CID 170929616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).