4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile

C33H38ClN5O2 — CID 155219349

About 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile

4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile (PubChem CID 155219349) has the molecular formula C33H38ClN5O2 and a molecular weight of 572.15 g/mol. Its IUPAC name is 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
• PubChem CID: 155219349
• Molecular Formula: C33H38ClN5O2
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.27
• IUPAC Name: 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CCN(CC4CNC4)CC3)ccc2C1=O
• InChI: InChI=1S/C33H38ClN5O2/c1-32(2)30(33(3,4)31(32)41-25-9-6-23(16-35)27(34)15-25)39-20-28-26(29(39)40)10-8-24(37-28)7-5-21-11-13-38(14-12-21)19-22-17-36-18-22/h6,8-10,15,21-22,30-31,36H,11-14,17-20H2,1-4H3
• InChIKey: YYWOFJPWPMVRBL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The IUPAC name of 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile (CID 155219349) is 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile.

What is the SMILES notation for 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The canonical SMILES for 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CCN(CC4CNC4)CC3)ccc2C1=O.

What is the InChIKey of 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The InChIKey is YYWOFJPWPMVRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O2/c1-32(2)30(33(3,4)31(32)41-25-9-6-23(16-35)27(34)15-25)39-20-28-26(29(39)40)10-8-24(37-28)7-5-21-11-13-38(14-12-21)19-22-17-36-18-22/h6,8-10,15,21-22,30-31,36H,11-14,17-20H2,1-4H3.

What are the key properties of 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile has a molecular weight of 572.15 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile is sourced from PubChem (CID 155219349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).