tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate

C35H42ClN5O4 — CID 163703764

About tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate (PubChem CID 163703764) has the molecular formula C35H42ClN5O4 and a molecular weight of 632.21 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 163703764
• Molecular Formula: C35H42ClN5O4
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.29
• IUPAC Name: tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N2CC(C#Cc3ccc4c(n3)CN(C3C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C3(C)C)C4O)C2)C1
• InChI: InChI=1S/C35H42ClN5O4/c1-33(2,3)45-32(43)40-18-24(19-40)39-16-21(17-39)8-10-23-11-13-26-28(38-23)20-41(29(26)42)30-34(4,5)31(35(30,6)7)44-25-12-9-22(15-37)27(36)14-25/h9,11-14,21,24,29-31,42H,16-20H2,1-7H3
• InChIKey: KDGUKOVUBIZGCL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate (CID 163703764) is tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CC(C#Cc3ccc4c(n3)CN(C3C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C3(C)C)C4O)C2)C1.

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

The InChIKey is KDGUKOVUBIZGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O4/c1-33(2,3)45-32(43)40-18-24(19-40)39-16-21(17-39)8-10-23-11-13-26-28(38-23)20-41(29(26)42)30-34(4,5)31(35(30,6)7)44-25-12-9-22(15-37)27(36)14-25/h9,11-14,21,24,29-31,42H,16-20H2,1-7H3.

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

tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate has a molecular weight of 632.21 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]ethynyl]azetidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 163703764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).