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

C37H42N8O4 — CID 170624519

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

(3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170624519) has the molecular formula C37H42N8O4 and a molecular weight of 662.80 g/mol. Its IUPAC name is (3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170624519
• Molecular Formula: C37H42N8O4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.33
• IUPAC Name: (3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)c1
• InChI: InChI=1S/C37H42N8O4/c38-36-29(20-30(41-42-36)28-4-1-2-7-33(28)46)24-21-39-45(22-24)26-14-16-43(17-15-26)25-10-8-23(9-11-25)27-5-3-6-31-35(27)49-19-18-44(31)32-12-13-34(47)40-37(32)48/h1-7,20-23,25-26,32,46H,8-19H2,(H2,38,42)(H,40,47,48)/t23?,25?,32-/m0/s1
• InChIKey: VRUQTXCUBJXEAQ-GKUDLEPASA-N
• XLogP: 4.66
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170624519) is (3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(C3CCC(c4cccc5c4OCCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)c1.

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

The InChIKey is VRUQTXCUBJXEAQ-GKUDLEPASA-N. The full InChI is InChI=1S/C37H42N8O4/c38-36-29(20-30(41-42-36)28-4-1-2-7-33(28)46)24-21-39-45(22-24)26-14-16-43(17-15-26)25-10-8-23(9-11-25)27-5-3-6-31-35(27)49-19-18-44(31)32-12-13-34(47)40-37(32)48/h1-7,20-23,25-26,32,46H,8-19H2,(H2,38,42)(H,40,47,48)/t23?,25?,32-/m0/s1.

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

(3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 662.80 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[8-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).