2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde

C36H42N8O4 — CID 178110723

About 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde

2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde (PubChem CID 178110723) has the molecular formula C36H42N8O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde
• PubChem CID: 178110723
• Molecular Formula: C36H42N8O4
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.33
• IUPAC Name: 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde
• SMILES: CN/C=C(\C=C(/C=O)Nc1ccc(N2CCN(C3COC3)CC2)cn1)c1ccnc(N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c1C=O
• InChI: InChI=1S/C36H42N8O4/c1-36(2)16-24-15-31-35(47)44(13-12-43(31)32(24)17-36)34-30(21-46)29(6-7-38-34)25(18-37-3)14-26(20-45)40-33-5-4-27(19-39-33)41-8-10-42(11-9-41)28-22-48-23-28/h4-7,14-15,18-21,28,37H,8-13,16-17,22-23H2,1-3H3,(H,39,40)/b25-18+,26-14+
• InChIKey: HJYGHXVDCLFDGI-CADFZLKBSA-N
• XLogP: 3.15
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde?

The IUPAC name of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde (CID 178110723) is 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde.

What is the SMILES notation for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde?

The canonical SMILES for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde is CN/C=C(\C=C(/C=O)Nc1ccc(N2CCN(C3COC3)CC2)cn1)c1ccnc(N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c1C=O.

What is the InChIKey of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde?

The InChIKey is HJYGHXVDCLFDGI-CADFZLKBSA-N. The full InChI is InChI=1S/C36H42N8O4/c1-36(2)16-24-15-31-35(47)44(13-12-43(31)32(24)17-36)34-30(21-46)29(6-7-38-34)25(18-37-3)14-26(20-45)40-33-5-4-27(19-39-33)41-8-10-42(11-9-41)28-22-48-23-28/h4-7,14-15,18-21,28,37H,8-13,16-17,22-23H2,1-3H3,(H,39,40)/b25-18+,26-14+.

What are the key properties of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde?

2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde has a molecular weight of 650.78 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[(1E,3E)-1-(methylamino)-4-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-5-oxopenta-1,3-dien-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 178110723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).