[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate

C36H39N7O6 — CID 118116637

About [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 118116637) has the molecular formula C36H39N7O6 and a molecular weight of 665.75 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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate.

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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate
• PubChem CID: 118116637
• Molecular Formula: C36H39N7O6
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.30
• IUPAC Name: [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate
• SMILES: C=CC(=O)NCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3COC(C)=O)cn(C)c2=O)n1
• InChI: InChI=1S/C36H39N7O6/c1-6-31(45)37-12-15-48-32-9-7-8-30(40-32)39-27-16-24(20-41(5)34(27)46)25-10-11-38-33(26(25)21-49-22(2)44)43-14-13-42-28(35(43)47)17-23-18-36(3,4)19-29(23)42/h6-11,16-17,20H,1,12-15,18-19,21H2,2-5H3,(H,37,45)(H,39,40)
• InChIKey: FHIPQXRPYJODHT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?

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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 118116637) is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate.

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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?

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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate is C=CC(=O)NCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3COC(C)=O)cn(C)c2=O)n1.

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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?

The InChIKey is FHIPQXRPYJODHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O6/c1-6-31(45)37-12-15-48-32-9-7-8-30(40-32)39-27-16-24(20-41(5)34(27)46)25-10-11-38-33(26(25)21-49-22(2)44)43-14-13-42-28(35(43)47)17-23-18-36(3,4)19-29(23)42/h6-11,16-17,20H,1,12-15,18-19,21H2,2-5H3,(H,37,45)(H,39,40).

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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?

[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 665.75 g/mol, XLogP of 3.92, 11 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-[1-methyl-6-oxo-5-[[6-[2-(prop-2-enoylamino)ethoxy]-2-pyridinyl]amino]-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 118116637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).