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

C29H30ClN3O2 — CID 155218973

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

2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (PubChem CID 155218973) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
• PubChem CID: 155218973
• Molecular Formula: C29H30ClN3O2
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
• SMILES: CC1CC(C#Cc2ccc3c(n2)CN(C2C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C2(C)C)C3=O)C1
• InChI: InChI=1S/C29H30ClN3O2/c1-17-12-18(13-17)6-8-20-9-11-22-24(32-20)16-33(25(22)34)26-28(2,3)27(29(26,4)5)35-21-10-7-19(15-31)23(30)14-21/h7,9-11,14,17-18,26-27H,12-13,16H2,1-5H3
• InChIKey: BMMFXLYDGRZTLN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 66.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (CID 155218973) is 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-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-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile is CC1CC(C#Cc2ccc3c(n2)CN(C2C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C2(C)C)C3=O)C1.

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

The InChIKey is BMMFXLYDGRZTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-17-12-18(13-17)6-8-20-9-11-22-24(32-20)16-33(25(22)34)26-28(2,3)27(29(26,4)5)35-21-10-7-19(15-31)23(30)14-21/h7,9-11,14,17-18,26-27H,12-13,16H2,1-5H3.

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

2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile has a molecular weight of 488.03 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155218973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).