(3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C43H51N11O4 — CID 170625407

About (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

(3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170625407) has the molecular formula C43H51N11O4 and a molecular weight of 785.95 g/mol. Its IUPAC name is (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170625407
• Molecular Formula: C43H51N11O4
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.41
• IUPAC Name: (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1nccc(N2CCN(C3CCC(c4ccc5c(c4)OCCN5[C@@H]4CCC(=O)NC4=O)CC3)CC2)n1
• InChI: InChI=1S/C43H51N11O4/c44-41-36(24-33(48-49-41)32-3-1-2-4-37(32)55)52-25-30-10-11-31(26-52)54(30)43-45-16-15-39(46-43)51-19-17-50(18-20-51)29-8-5-27(6-9-29)28-7-12-34-38(23-28)58-22-21-53(34)35-13-14-40(56)47-42(35)57/h1-4,7,12,15-16,23-24,27,29-31,35,55H,5-6,8-11,13-14,17-22,25-26H2,(H2,44,49)(H,47,56,57)/t27?,29?,30-,31+,35-/m1/s1
• InChIKey: CDCFGQSCKVMKGS-VFLKVAPMSA-N
• XLogP: 3.93
• TPSA: 169.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170625407) is (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1nccc(N2CCN(C3CCC(c4ccc5c(c4)OCCN5[C@@H]4CCC(=O)NC4=O)CC3)CC2)n1.

What is the InChIKey of (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is CDCFGQSCKVMKGS-VFLKVAPMSA-N. The full InChI is InChI=1S/C43H51N11O4/c44-41-36(24-33(48-49-41)32-3-1-2-4-37(32)55)52-25-30-10-11-31(26-52)54(30)43-45-16-15-39(46-43)51-19-17-50(18-20-51)29-8-5-27(6-9-29)28-7-12-34-38(23-28)58-22-21-53(34)35-13-14-40(56)47-42(35)57/h1-4,7,12,15-16,23-24,27,29-31,35,55H,5-6,8-11,13-14,17-22,25-26H2,(H2,44,49)(H,47,56,57)/t27?,29?,30-,31+,35-/m1/s1.

What are the key properties of (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

(3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 785.95 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[7-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).