2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C30H32ClN5O2 — CID 167417716

About 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one

2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167417716) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 167417716
• Molecular Formula: C30H32ClN5O2
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CN(C6CNC6)C5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C30H32ClN5O2/c1-29(2)27(30(3,4)28(29)38-21-9-11-24(32-5)23(31)12-21)36-17-25-22(26(36)37)10-8-19(34-25)7-6-18-15-35(16-18)20-13-33-14-20/h8-12,18,20,27-28,33H,13-17H2,1-4H3
• InChIKey: XHSZQHSEABXSBS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 62.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 167417716) is 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CN(C6CNC6)C5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is XHSZQHSEABXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-29(2)27(30(3,4)28(29)38-21-9-11-24(32-5)23(31)12-21)36-17-25-22(26(36)37)10-8-19(34-25)7-6-18-15-35(16-18)20-13-33-14-20/h8-12,18,20,27-28,33H,13-17H2,1-4H3.

What are the key properties of 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 530.07 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(azetidin-3-yl)azetidin-3-yl]ethynyl]-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167417716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).