3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C36H39N9O5 — CID 177141981

About 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 177141981) has the molecular formula C36H39N9O5 and a molecular weight of 677.77 g/mol. Its IUPAC name is 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 177141981
• Molecular Formula: C36H39N9O5
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.31
• IUPAC Name: 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5C4CCC(=O)NC4=O)CC3)CC2=O)cn1
• InChI: InChI=1S/C36H39N9O5/c37-35-30(18-27(40-41-35)26-4-1-2-7-31(26)46)45-20-24(19-38-45)43-15-14-42(21-33(43)48)23-10-8-22(9-11-23)25-5-3-6-28-34(25)50-17-16-44(28)29-12-13-32(47)39-36(29)49/h1-7,18-20,22-23,29,46H,8-17,21H2,(H2,37,41)(H,39,47,49)
• InChIKey: MNNVVRUGHSMHJV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 172.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 177141981) is 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5C4CCC(=O)NC4=O)CC3)CC2=O)cn1.

What is the InChIKey of 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is MNNVVRUGHSMHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9O5/c37-35-30(18-27(40-41-35)26-4-1-2-7-31(26)46)45-20-24(19-38-45)43-15-14-42(21-33(43)48)23-10-8-22(9-11-23)25-5-3-6-28-34(25)50-17-16-44(28)29-12-13-32(47)39-36(29)49/h1-7,18-20,22-23,29,46H,8-17,21H2,(H2,37,41)(H,39,47,49).

What are the key properties of 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 677.77 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4-[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 177141981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).