(2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide

C39H48N8O4 — CID 146418708

About (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide

(2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide (PubChem CID 146418708) has the molecular formula C39H48N8O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide
• PubChem CID: 146418708
• Molecular Formula: C39H48N8O4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.38
• IUPAC Name: (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide
• SMILES: C=C(/C=C(/Nc1ccc(N2CCN(C3COC3)C[C@@H]2CC)cn1)C(=O)N(C)C)c1ccnc(N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c1C=O
• InChI: InChI=1S/C39H48N8O4/c1-7-27-21-44(29-23-51-24-29)12-13-45(27)28-8-9-35(41-20-28)42-32(37(49)43(5)6)16-25(2)30-10-11-40-36(31(30)22-48)47-15-14-46-33(38(47)50)17-26-18-39(3,4)19-34(26)46/h8-11,16-17,20,22,27,29H,2,7,12-15,18-19,21,23-24H2,1,3-6H3,(H,41,42)/b32-16+/t27-/m0/s1
• InChIKey: OAHPULZZCMHZOX-MQCSSTEZSA-N
• XLogP: 4.27
• TPSA: 116.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide?

The IUPAC name of (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide (CID 146418708) is (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide.

What is the SMILES notation for (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide?

The canonical SMILES for (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide is C=C(/C=C(/Nc1ccc(N2CCN(C3COC3)C[C@@H]2CC)cn1)C(=O)N(C)C)c1ccnc(N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c1C=O.

What is the InChIKey of (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide?

The InChIKey is OAHPULZZCMHZOX-MQCSSTEZSA-N. The full InChI is InChI=1S/C39H48N8O4/c1-7-27-21-44(29-23-51-24-29)12-13-45(27)28-8-9-35(41-20-28)42-32(37(49)43(5)6)16-25(2)30-10-11-40-36(31(30)22-48)47-15-14-46-33(38(47)50)17-26-18-39(3,4)19-34(26)46/h8-11,16-17,20,22,27,29H,2,7,12-15,18-19,21,23-24H2,1,3-6H3,(H,41,42)/b32-16+/t27-/m0/s1.

What are the key properties of (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide?

(2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide has a molecular weight of 692.87 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-formyl-4-pyridinyl]-2-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpenta-2,4-dienamide is sourced from PubChem (CID 146418708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).