3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C37H46N8O4 — CID 170625456

About 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170625456) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170625456
• Molecular Formula: C37H46N8O4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.36
• IUPAC Name: 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: NC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCC(N3CCC(c4cccc5c4OCCN5C4CCC(=O)NC4=O)CC3)CC2)c1
• InChI: InChI=1S/C37H46N8O4/c38-30(28-4-1-2-7-33(28)46)20-29(36(39)40)24-21-41-45(22-24)26-10-8-25(9-11-26)43-16-14-23(15-17-43)27-5-3-6-31-35(27)49-19-18-44(31)32-12-13-34(47)42-37(32)48/h1-7,20-23,25-26,32,46H,8-19,38-40H2,(H,42,47,48)/b30-20-
• InChIKey: NUIFZTHDDJPBTL-COEJQBHMSA-N
• XLogP: 3.54
• TPSA: 177.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170625456) is 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is NC(N)=C(/C=C(\N)c1ccccc1O)c1cnn(C2CCC(N3CCC(c4cccc5c4OCCN5C4CCC(=O)NC4=O)CC3)CC2)c1.

What is the InChIKey of 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is NUIFZTHDDJPBTL-COEJQBHMSA-N. The full InChI is InChI=1S/C37H46N8O4/c38-30(28-4-1-2-7-33(28)46)20-29(36(39)40)24-21-41-45(22-24)26-10-8-25(9-11-26)43-16-14-23(15-17-43)27-5-3-6-31-35(27)49-19-18-44(31)32-12-13-34(47)42-37(32)48/h1-7,20-23,25-26,32,46H,8-19,38-40H2,(H,42,47,48)/b30-20-.

What are the key properties of 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 666.83 g/mol, XLogP of 3.54, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[1-[4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]cyclohexyl]piperidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).