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

C34H40ClN5O2 — CID 155219107

About 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-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-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (PubChem CID 155219107) has the molecular formula C34H40ClN5O2 and a molecular weight of 586.18 g/mol. Its IUPAC name is 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-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-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
• PubChem CID: 155219107
• Molecular Formula: C34H40ClN5O2
• Molecular Weight: 586.18 g/mol
• Exact Mass: 585.29
• IUPAC Name: 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-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#CC3CCN(C4CCNCC4)CC3)ccc2C1=O
• InChI: InChI=1S/C34H40ClN5O2/c1-33(2)31(34(3,4)32(33)42-26-9-6-23(20-36)28(35)19-26)40-21-29-27(30(40)41)10-8-24(38-29)7-5-22-13-17-39(18-14-22)25-11-15-37-16-12-25/h6,8-10,19,22,25,31-32,37H,11-18,21H2,1-4H3
• InChIKey: GFEYERYFSWXOPT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	5.26
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-ylpiperidin-4-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-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (CID 155219107) is 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-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-ylpiperidin-4-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-ylpiperidin-4-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#CC3CCN(C4CCNCC4)CC3)ccc2C1=O.

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

The InChIKey is GFEYERYFSWXOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O2/c1-33(2)31(34(3,4)32(33)42-26-9-6-23(20-36)28(35)19-26)40-21-29-27(30(40)41)10-8-24(38-29)7-5-22-13-17-39(18-14-22)25-11-15-37-16-12-25/h6,8-10,19,22,25,31-32,37H,11-18,21H2,1-4H3.

What are the key properties of 2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-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-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile has a molecular weight of 586.18 g/mol, XLogP of 5.26, 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-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155219107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).