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

C36H41N9O4 — CID 170624469

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

(3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170624469) has the molecular formula C36H41N9O4 and a molecular weight of 663.78 g/mol. Its IUPAC name is (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170624469
• Molecular Formula: C36H41N9O4
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.33
• IUPAC Name: (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-n1cc(N2CCC(CN3CC[C@@H](c4cccc5c4OCCN5[C@@H]4CCC(=O)NC4=O)C3)CC2)cn1
• InChI: InChI=1S/C36H41N9O4/c37-35-31(18-28(40-41-35)27-4-1-2-7-32(27)46)45-22-25(19-38-45)43-14-10-23(11-15-43)20-42-13-12-24(21-42)26-5-3-6-29-34(26)49-17-16-44(29)30-8-9-33(47)39-36(30)48/h1-7,18-19,22-24,30,46H,8-17,20-21H2,(H2,37,41)(H,39,47,48)/t24-,30-/m1/s1
• InChIKey: AWENCQYTSXNZJQ-AYWVHJORSA-N
• XLogP: 3.33
• TPSA: 154.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	3.33
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 (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170624469) is (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-n1cc(N2CCC(CN3CC[C@@H](c4cccc5c4OCCN5[C@@H]4CCC(=O)NC4=O)C3)CC2)cn1.

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

The InChIKey is AWENCQYTSXNZJQ-AYWVHJORSA-N. The full InChI is InChI=1S/C36H41N9O4/c37-35-31(18-28(40-41-35)27-4-1-2-7-32(27)46)45-22-25(19-38-45)43-14-10-23(11-15-43)20-42-13-12-24(21-42)26-5-3-6-29-34(26)49-17-16-44(29)30-8-9-33(47)39-36(30)48/h1-7,18-19,22-24,30,46H,8-17,20-21H2,(H2,37,41)(H,39,47,48)/t24-,30-/m1/s1.

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

(3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 663.78 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[8-[(3S)-1-[[1-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-4-yl]piperidin-4-yl]methyl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).