3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

C41H40ClN7O5 — CID 177338773

About 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione

3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (PubChem CID 177338773) has the molecular formula C41H40ClN7O5 and a molecular weight of 746.27 g/mol. Its IUPAC name is 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• PubChem CID: 177338773
• Molecular Formula: C41H40ClN7O5
• Molecular Weight: 746.27 g/mol
• Exact Mass: 745.28
• IUPAC Name: 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2CCOc3c(C4CCC(N5CCN(c6ccc(-n7ccc8nnc(-c9ccccc9O)cc87)cc6Cl)C(=O)C5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C41H40ClN7O5/c42-30-22-27(47-17-16-31-36(47)23-32(45-44-31)29-4-1-2-7-37(29)50)12-13-33(30)49-19-18-46(24-39(49)52)26-10-8-25(9-11-26)28-5-3-6-34-40(28)54-21-20-48(34)35-14-15-38(51)43-41(35)53/h1-7,12-13,16-17,22-23,25-26,35,50H,8-11,14-15,18-21,24H2,(H,43,51,53)
• InChIKey: PRESLVDJKIGCRS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 133.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.27
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione (CID 177338773) is 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is O=C1CCC(N2CCOc3c(C4CCC(N5CCN(c6ccc(-n7ccc8nnc(-c9ccccc9O)cc87)cc6Cl)C(=O)C5)CC4)cccc32)C(=O)N1.

What is the InChIKey of 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

The InChIKey is PRESLVDJKIGCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClN7O5/c42-30-22-27(47-17-16-31-36(47)23-32(45-44-31)29-4-1-2-7-37(29)50)12-13-33(30)49-19-18-46(24-39(49)52)26-10-8-25(9-11-26)28-5-3-6-34-40(28)54-21-20-48(34)35-14-15-38(51)43-41(35)53/h1-7,12-13,16-17,22-23,25-26,35,50H,8-11,14-15,18-21,24H2,(H,43,51,53).

What are the key properties of 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione?

3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione has a molecular weight of 746.27 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4-[4-[2-chloro-4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]-3-oxopiperazin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 177338773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).