N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide

C35H39N7O5 — CID 123412488

About N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide

N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide (PubChem CID 123412488) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide.

Molecular Properties

• Compound Name: N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide
• PubChem CID: 123412488
• Molecular Formula: C35H39N7O5
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.30
• IUPAC Name: N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide
• SMILES: CC#CC(=O)NCCOc1cccc(/N=C2\CC(c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)CN(C)C2=O)n1
• InChI: InChI=1S/C35H39N7O5/c1-5-7-30(44)36-12-15-47-31-9-6-8-29(39-31)38-26-16-23(20-40(4)33(26)45)24-10-11-37-32(25(24)21-43)42-14-13-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6,8-11,17,23,43H,12-16,18-21H2,1-4H3,(H,36,44)/b38-26+
• InChIKey: ZBSKFGHTPWDDOA-DZTJYMNTSA-N
• XLogP: 2.79
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?

The IUPAC name of N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide (CID 123412488) is N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide.

What is the SMILES notation for N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?

The canonical SMILES for N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide is CC#CC(=O)NCCOc1cccc(/N=C2\CC(c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)CN(C)C2=O)n1.

What is the InChIKey of N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?

The InChIKey is ZBSKFGHTPWDDOA-DZTJYMNTSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-5-7-30(44)36-12-15-47-31-9-6-8-29(39-31)38-26-16-23(20-40(4)33(26)45)24-10-11-37-32(25(24)21-43)42-14-13-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6,8-11,17,23,43H,12-16,18-21H2,1-4H3,(H,36,44)/b38-26+.

What are the key properties of N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?

N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide has a molecular weight of 637.74 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[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-oxopiperidin-3-ylidene]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide is sourced from PubChem (CID 123412488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).