3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide

C35H27ClN8O6 — CID 156829965

About 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide

3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide (PubChem CID 156829965) has the molecular formula C35H27ClN8O6 and a molecular weight of 691.10 g/mol. Its IUPAC name is 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide
• PubChem CID: 156829965
• Molecular Formula: C35H27ClN8O6
• Molecular Weight: 691.10 g/mol
• Exact Mass: 690.17
• IUPAC Name: 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCNC(=O)c4cccc(C#Cc5cc(NC(=O)Nc6ccnc(Cl)c6)ccn5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C35H27ClN8O6/c36-28-19-24(12-14-39-28)42-35(50)41-23-11-13-37-22(18-23)8-7-20-3-1-4-21(17-20)31(46)40-16-15-38-26-6-2-5-25-30(26)34(49)44(33(25)48)27-9-10-29(45)43-32(27)47/h1-6,11-14,17-19,27,38H,9-10,15-16H2,(H,40,46)(H,43,45,47)(H2,37,39,41,42,50)
• InChIKey: HSKVUSPVILRTJA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 191.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.10
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide?

The IUPAC name of 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide (CID 156829965) is 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide.

What is the SMILES notation for 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide?

The canonical SMILES for 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide is O=C1CCC(N2C(=O)c3cccc(NCCNC(=O)c4cccc(C#Cc5cc(NC(=O)Nc6ccnc(Cl)c6)ccn5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide?

The InChIKey is HSKVUSPVILRTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN8O6/c36-28-19-24(12-14-39-28)42-35(50)41-23-11-13-37-22(18-23)8-7-20-3-1-4-21(17-20)31(46)40-16-15-38-26-6-2-5-25-30(26)34(49)44(33(25)48)27-9-10-29(45)43-32(27)47/h1-6,11-14,17-19,27,38H,9-10,15-16H2,(H,40,46)(H,43,45,47)(H2,37,39,41,42,50).

What are the key properties of 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide?

3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide has a molecular weight of 691.10 g/mol, XLogP of 3.42, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(2-chloro-4-pyridinyl)carbamoylamino]-2-pyridinyl]ethynyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 156829965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).