2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide

C48H52N10O4 — CID 178082006

About 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide

2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide (PubChem CID 178082006) has the molecular formula C48H52N10O4 and a molecular weight of 833.01 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide
• PubChem CID: 178082006
• Molecular Formula: C48H52N10O4
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.42
• IUPAC Name: 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide
• SMILES: N#Cc1ccc(CCNC(C(=O)Nc2ccc(-c3cnn(CC(=O)N4CCC(CN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)c3)cn2)c2ccccc2)cc1
• InChI: InChI=1S/C48H52N10O4/c49-28-35-8-6-34(7-9-35)18-21-50-46(38-4-2-1-3-5-38)48(62)53-43-16-12-39(29-51-43)40-30-52-58(32-40)33-45(60)57-22-19-36(20-23-57)31-55-24-26-56(27-25-55)41-13-10-37(11-14-41)42-15-17-44(59)54-47(42)61/h1-14,16,29-30,32,36,42,46,50H,15,17-27,31,33H2,(H,51,53,62)(H,54,59,61)
• InChIKey: NZPIRGJBHHWLJH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 168.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

The IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide (CID 178082006) is 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

The canonical SMILES for 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide is N#Cc1ccc(CCNC(C(=O)Nc2ccc(-c3cnn(CC(=O)N4CCC(CN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)c3)cn2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

The InChIKey is NZPIRGJBHHWLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N10O4/c49-28-35-8-6-34(7-9-35)18-21-50-46(38-4-2-1-3-5-38)48(62)53-43-16-12-39(29-51-43)40-30-52-58(32-40)33-45(60)57-22-19-36(20-23-57)31-55-24-26-56(27-25-55)41-13-10-37(11-14-41)42-15-17-44(59)54-47(42)61/h1-14,16,29-30,32,36,42,46,50H,15,17-27,31,33H2,(H,51,53,62)(H,54,59,61).

What are the key properties of 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide?

2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide has a molecular weight of 833.01 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-cyanophenyl)ethylamino]-N-[5-[1-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 178082006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).