(2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide

C31H36N8O4 — CID 138649385

About (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide

(2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide (PubChem CID 138649385) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide.

Molecular Properties

• Compound Name: (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide
• PubChem CID: 138649385
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide
• SMILES: CN1C/C(=C/C(N)=N/c2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)NCC1=O
• InChI: InChI=1S/C31H36N8O4/c1-31(2)12-18-10-24-30(43)39(8-7-38(24)25(18)13-31)28-22(17-40)21(5-6-33-28)19-9-23(29(42)37(4)15-19)35-26(32)11-20-16-36(3)27(41)14-34-20/h5-6,9-11,15,34,40H,7-8,12-14,16-17H2,1-4H3,(H2,32,35)/b20-11-
• InChIKey: MGOHHKZQFYJTJN-JAIQZWGSSA-N
• XLogP: 1.46
• TPSA: 151.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide?

The IUPAC name of (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide (CID 138649385) is (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide.

What is the SMILES notation for (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide?

The canonical SMILES for (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide is CN1C/C(=C/C(N)=N/c2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)NCC1=O.

What is the InChIKey of (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide?

The InChIKey is MGOHHKZQFYJTJN-JAIQZWGSSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-31(2)12-18-10-24-30(43)39(8-7-38(24)25(18)13-31)28-22(17-40)21(5-6-33-28)19-9-23(29(42)37(4)15-19)35-26(32)11-20-16-36(3)27(41)14-34-20/h5-6,9-11,15,34,40H,7-8,12-14,16-17H2,1-4H3,(H2,32,35)/b20-11-.

What are the key properties of (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide?

(2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide has a molecular weight of 584.68 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N'-[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-oxo-3-pyridinyl]-2-(4-methyl-5-oxopiperazin-2-ylidene)ethanimidamide is sourced from PubChem (CID 138649385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).