2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C33H31ClN6O2S — CID 150035184

About 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 150035184) has the molecular formula C33H31ClN6O2S and a molecular weight of 611.17 g/mol. Its IUPAC name is 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 150035184
• Molecular Formula: C33H31ClN6O2S
• Molecular Weight: 611.17 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(Cl)cc(C#Cc3ccc(CN4CCCCC4)cc3)cc2C1=O
• InChI: InChI=1S/C33H31ClN6O2S/c34-27-18-24(11-8-22-6-9-23(10-7-22)19-38-13-2-1-3-14-38)17-25-26(27)20-40(32(25)42)30(31(41)37-33-35-12-16-43-33)29-28-5-4-15-39(28)21-36-29/h6-7,9-10,12,16-18,21,30H,1-5,13-15,19-20H2,(H,35,37,41)
• InChIKey: DICIPQKQGLBUEQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.17
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 150035184) is 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(Cl)cc(C#Cc3ccc(CN4CCCCC4)cc3)cc2C1=O.

What is the InChIKey of 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is DICIPQKQGLBUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O2S/c34-27-18-24(11-8-22-6-9-23(10-7-22)19-38-13-2-1-3-14-38)17-25-26(27)20-40(32(25)42)30(31(41)37-33-35-12-16-43-33)29-28-5-4-15-39(28)21-36-29/h6-7,9-10,12,16-18,21,30H,1-5,13-15,19-20H2,(H,35,37,41).

What are the key properties of 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 611.17 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-3-oxo-5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 150035184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).