N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide

C41H43ClN8O5 — CID 169012824

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide (PubChem CID 169012824) has the molecular formula C41H43ClN8O5 and a molecular weight of 763.30 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide
• PubChem CID: 169012824
• Molecular Formula: C41H43ClN8O5
• Molecular Weight: 763.30 g/mol
• Exact Mass: 762.30
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC(CN5CCN(c6ccc7c(=O)n([C@@H]8CCC(=O)NC8=O)ncc7c6)CC5)C4)cc3)CC2)cc1Cl
• InChI: InChI=1S/C41H43ClN8O5/c42-36-20-34(9-3-28(36)21-43)55-33-10-4-30(5-11-33)45-39(52)27-1-6-31(7-2-27)49-24-26(25-49)23-47-15-17-48(18-16-47)32-8-12-35-29(19-32)22-44-50(41(35)54)37-13-14-38(51)46-40(37)53/h1-3,6-9,12,19-20,22,26,30,33,37H,4-5,10-11,13-18,23-25H2,(H,45,52)(H,46,51,53)/t30?,33?,37-/m1/s1
• InChIKey: IVFJOVHYXJTZMK-LZYDKYECSA-N
• XLogP: 4.28
• TPSA: 152.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.30
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
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 N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide (CID 169012824) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC(CN5CCN(c6ccc7c(=O)n([C@@H]8CCC(=O)NC8=O)ncc7c6)CC5)C4)cc3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide?

The InChIKey is IVFJOVHYXJTZMK-LZYDKYECSA-N. The full InChI is InChI=1S/C41H43ClN8O5/c42-36-20-34(9-3-28(36)21-43)55-33-10-4-30(5-11-33)45-39(52)27-1-6-31(7-2-27)49-24-26(25-49)23-47-15-17-48(18-16-47)32-8-12-35-29(19-32)22-44-50(41(35)54)37-13-14-38(51)46-40(37)53/h1-3,6-9,12,19-20,22,26,30,33,37H,4-5,10-11,13-18,23-25H2,(H,45,52)(H,46,51,53)/t30?,33?,37-/m1/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide has a molecular weight of 763.30 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[3-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzamide is sourced from PubChem (CID 169012824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).