5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C43H47N9O6 — CID 177157877

About 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 177157877) has the molecular formula C43H47N9O6 and a molecular weight of 785.91 g/mol. Its IUPAC name is 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
• PubChem CID: 177157877
• Molecular Formula: C43H47N9O6
• Molecular Weight: 785.91 g/mol
• Exact Mass: 785.36
• IUPAC Name: 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CCC(N3CCN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c1N
• InChI: InChI=1S/C43H47N9O6/c44-39-37(40(45)54)38(27-6-13-32(14-7-27)58-31-4-2-1-3-5-31)47-52(39)29-10-8-28(9-11-29)49-20-18-48(19-21-49)23-26-24-50(25-26)30-12-15-33-34(22-30)43(57)51(42(33)56)35-16-17-36(53)46-41(35)55/h1-7,12-15,22,26,28-29,35H,8-11,16-21,23-25,44H2,(H2,45,54)(H,46,53,55)
• InChIKey: ITMFQBFODMNBLN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 189.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.91
LogP ≤ 5	3.66
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 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 177157877) is 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CCC(N3CCN(CC4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c1N.

What is the InChIKey of 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The InChIKey is ITMFQBFODMNBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N9O6/c44-39-37(40(45)54)38(27-6-13-32(14-7-27)58-31-4-2-1-3-5-31)47-52(39)29-10-8-28(9-11-29)49-20-18-48(19-21-49)23-26-24-50(25-26)30-12-15-33-34(22-30)43(57)51(42(33)56)35-16-17-36(53)46-41(35)55/h1-7,12-15,22,26,28-29,35H,8-11,16-21,23-25,44H2,(H2,45,54)(H,46,53,55).

What are the key properties of 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 785.91 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177157877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).