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]prop-2-enamide

C34H39N7O5 — CID 123179645

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]prop-2-enamide

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]prop-2-enamide (PubChem CID 123179645) has the molecular formula C34H39N7O5 and a molecular weight of 625.73 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]prop-2-enamide.

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]prop-2-enamide
• PubChem CID: 123179645
• Molecular Formula: C34H39N7O5
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.30
• 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]prop-2-enamide
• SMILES: C=CC(=O)NCCOc1cccc(/N=C2\CC(c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)CN(C)C2=O)n1
• InChI: InChI=1S/C34H39N7O5/c1-5-29(43)35-11-14-46-30-8-6-7-28(38-30)37-25-15-22(19-39(4)32(25)44)23-9-10-36-31(24(23)20-42)41-13-12-40-26(33(41)45)16-21-17-34(2,3)18-27(21)40/h5-10,16,22,42H,1,11-15,17-20H2,2-4H3,(H,35,43)/b37-25+
• InChIKey: QCNGBMNPVNUOOJ-AUGOTPMTSA-N
• XLogP: 2.95
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	2.95
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': 'Michael_acceptor_1', '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]prop-2-enamide?

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]prop-2-enamide (CID 123179645) 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]prop-2-enamide.

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]prop-2-enamide?

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]prop-2-enamide is C=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]prop-2-enamide?

The InChIKey is QCNGBMNPVNUOOJ-AUGOTPMTSA-N. The full InChI is InChI=1S/C34H39N7O5/c1-5-29(43)35-11-14-46-30-8-6-7-28(38-30)37-25-15-22(19-39(4)32(25)44)23-9-10-36-31(24(23)20-42)41-13-12-40-26(33(41)45)16-21-17-34(2,3)18-27(21)40/h5-10,16,22,42H,1,11-15,17-20H2,2-4H3,(H,35,43)/b37-25+.

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]prop-2-enamide?

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]prop-2-enamide has a molecular weight of 625.73 g/mol, XLogP of 2.95, 9 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]prop-2-enamide is sourced from PubChem (CID 123179645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).