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

C44H51ClN10O4 — CID 170624781

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

(3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 170624781) has the molecular formula C44H51ClN10O4 and a molecular weight of 819.41 g/mol. Its IUPAC name is (3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 170624781
• Molecular Formula: C44H51ClN10O4
• Molecular Weight: 819.41 g/mol
• Exact Mass: 818.38
• IUPAC Name: (3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2cccc(Cl)c2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1nccc(C2CCN(C3CCC(c4cccc5c4OCCN5[C@@H]4CCC(=O)NC4=O)CC3)CC2)n1
• InChI: InChI=1S/C44H51ClN10O4/c45-33-5-1-4-32(40(33)57)35-23-38(42(46)51-50-35)53-24-29-11-12-30(25-53)55(29)44-47-18-15-34(48-44)27-16-19-52(20-17-27)28-9-7-26(8-10-28)31-3-2-6-36-41(31)59-22-21-54(36)37-13-14-39(56)49-43(37)58/h1-6,15,18,23,26-30,37,57H,7-14,16-17,19-22,24-25H2,(H2,46,51)(H,49,56,58)/t26?,28?,29-,30+,37-/m1/s1
• InChIKey: BQKNSYJTEQCIAJ-QKISKLFUSA-N
• XLogP: 5.64
• TPSA: 166.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.41
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 170624781) is (3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is Nc1nnc(-c2cccc(Cl)c2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1nccc(C2CCN(C3CCC(c4cccc5c4OCCN5[C@@H]4CCC(=O)NC4=O)CC3)CC2)n1.

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

The InChIKey is BQKNSYJTEQCIAJ-QKISKLFUSA-N. The full InChI is InChI=1S/C44H51ClN10O4/c45-33-5-1-4-32(40(33)57)35-23-38(42(46)51-50-35)53-24-29-11-12-30(25-53)55(29)44-47-18-15-34(48-44)27-16-19-52(20-17-27)28-9-7-26(8-10-28)31-3-2-6-36-41(31)59-22-21-54(36)37-13-14-39(56)49-43(37)58/h1-6,15,18,23,26-30,37,57H,7-14,16-17,19-22,24-25H2,(H2,46,51)(H,49,56,58)/t26?,28?,29-,30+,37-/m1/s1.

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

(3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 819.41 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[8-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).