10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C37H46N8O4 — CID 139381287

About 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 139381287) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

• Compound Name: 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• PubChem CID: 139381287
• Molecular Formula: C37H46N8O4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.36
• IUPAC Name: 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• SMILES: C=C/N=C(C(\CO)=C(/C)c1cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c(=O)n(C)c1)/N1CCn2c(cc3c2CC(C)(C)C3)C1=O
• InChI: InChI=1S/C37H46N8O4/c1-6-38-34(45-14-13-44-31(36(45)48)16-25-17-37(3,4)18-32(25)44)29(21-46)24(2)26-15-30(35(47)41(5)20-26)40-33-8-7-27(19-39-33)42-9-11-43(12-10-42)28-22-49-23-28/h6-8,15-16,19-20,28,46H,1,9-14,17-18,21-23H2,2-5H3,(H,39,40)/b29-24+,38-34+
• InChIKey: KNWDXCCGBBMXPN-HNKIVZJASA-N
• XLogP: 3.43
• TPSA: 120.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The IUPAC name of 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 139381287) is 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

What is the SMILES notation for 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The canonical SMILES for 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is C=C/N=C(C(\CO)=C(/C)c1cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c(=O)n(C)c1)/N1CCn2c(cc3c2CC(C)(C)C3)C1=O.

What is the InChIKey of 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The InChIKey is KNWDXCCGBBMXPN-HNKIVZJASA-N. The full InChI is InChI=1S/C37H46N8O4/c1-6-38-34(45-14-13-44-31(36(45)48)16-25-17-37(3,4)18-32(25)44)29(21-46)24(2)26-15-30(35(47)41(5)20-26)40-33-8-7-27(19-39-33)42-9-11-43(12-10-42)28-22-49-23-28/h6-8,15-16,19-20,28,46H,1,9-14,17-18,21-23H2,2-5H3,(H,39,40)/b29-24+,38-34+.

What are the key properties of 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 666.83 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[N-ethenyl-C-[(Z)-1-hydroxy-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]but-2-en-2-yl]carbonimidoyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 139381287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).