2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile

C32H36ClN5O2 — CID 155219455

About 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile

2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (PubChem CID 155219455) has the molecular formula C32H36ClN5O2 and a molecular weight of 558.13 g/mol. Its IUPAC name is 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
• PubChem CID: 155219455
• Molecular Formula: C32H36ClN5O2
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.26
• IUPAC Name: 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CN(C4CCNCC4)C3)ccc2C1=O
• InChI: InChI=1S/C32H36ClN5O2/c1-31(2)29(32(3,4)30(31)40-24-9-6-21(16-34)26(33)15-24)38-19-27-25(28(38)39)10-8-22(36-27)7-5-20-17-37(18-20)23-11-13-35-14-12-23/h6,8-10,15,20,23,29-30,35H,11-14,17-19H2,1-4H3
• InChIKey: UKFNMQZQAGJBHY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	4.48
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 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (CID 155219455) is 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CN(C4CCNCC4)C3)ccc2C1=O.

What is the InChIKey of 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The InChIKey is UKFNMQZQAGJBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O2/c1-31(2)29(32(3,4)30(31)40-24-9-6-21(16-34)26(33)15-24)38-19-27-25(28(38)39)10-8-22(36-27)7-5-20-17-37(18-20)23-11-13-35-14-12-23/h6,8-10,15,20,23,29-30,35H,11-14,17-19H2,1-4H3.

What are the key properties of 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile has a molecular weight of 558.13 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155219455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).