tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate

C35H40ClN5O4 — CID 167417881

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

tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate (PubChem CID 167417881) has the molecular formula C35H40ClN5O4 and a molecular weight of 630.19 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 167417881
• Molecular Formula: C35H40ClN5O4
• Molecular Weight: 630.19 g/mol
• Exact Mass: 629.28
• IUPAC Name: tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CN(C6CN(C(=O)OC(C)(C)C)C6)C5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C35H40ClN5O4/c1-33(2,3)45-32(43)40-18-23(19-40)39-16-21(17-39)9-10-22-11-13-25-28(38-22)20-41(29(25)42)30-34(4,5)31(35(30,6)7)44-24-12-14-27(37-8)26(36)15-24/h11-15,21,23,30-31H,16-20H2,1-7H3
• InChIKey: HCJFYNHIFCBIAK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 79.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.19
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate (CID 167417881) is tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4nc(C#CC5CN(C6CN(C(=O)OC(C)(C)C)C6)C5)ccc4C3=O)C2(C)C)cc1Cl.

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

The InChIKey is HCJFYNHIFCBIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O4/c1-33(2,3)45-32(43)40-18-23(19-40)39-16-21(17-39)9-10-22-11-13-25-28(38-22)20-41(29(25)42)30-34(4,5)31(35(30,6)7)44-24-12-14-27(37-8)26(36)15-24/h11-15,21,23,30-31H,16-20H2,1-7H3.

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

tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate has a molecular weight of 630.19 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167417881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).