2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate

C36H38N9O5- — CID 177141830

About 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate

2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate (PubChem CID 177141830) has the molecular formula C36H38N9O5- and a molecular weight of 676.76 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate.

Molecular Properties

• Compound Name: 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate
• PubChem CID: 177141830
• Molecular Formula: C36H38N9O5-
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.30
• IUPAC Name: 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate
• SMILES: Nc1nnc(-c2ccccc2[O-])cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=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)/p-1/t22?,23?,29-/m0/s1
• InChIKey: MNNVVRUGHSMHJV-AOEXMQEJSA-M
• XLogP: 2.36
• TPSA: 174.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
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 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate?

The IUPAC name of 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate (CID 177141830) is 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate.

What is the SMILES notation for 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate?

The canonical SMILES for 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate is Nc1nnc(-c2ccccc2[O-])cc1-n1cc(N2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2=O)cn1.

What is the InChIKey of 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate?

The InChIKey is MNNVVRUGHSMHJV-AOEXMQEJSA-M. 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)/p-1/t22?,23?,29-/m0/s1.

What are the key properties of 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate?

2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate has a molecular weight of 676.76 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[4-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]cyclohexyl]-2-oxopiperazin-1-yl]pyrazol-1-yl]pyridazin-3-yl]phenolate is sourced from PubChem (CID 177141830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).