2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one

C22H23BrClN3O2 — CID 167417217

About 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one

2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167417217) has the molecular formula C22H23BrClN3O2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 167417217
• Molecular Formula: C22H23BrClN3O2
• Molecular Weight: 476.80 g/mol
• Exact Mass: 475.07
• IUPAC Name: 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3CC4N=C(Br)C=CC4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C22H23BrClN3O2/c1-21(2)19(27-11-16-13(18(27)28)7-9-17(23)26-16)22(3,4)20(21)29-12-6-8-15(25-5)14(24)10-12/h6-10,13,16,19-20H,11H2,1-4H3
• InChIKey: JRJGIGZWMADGND-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 46.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.80
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one (CID 167417217) is 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3CC4N=C(Br)C=CC4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is JRJGIGZWMADGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O2/c1-21(2)19(27-11-16-13(18(27)28)7-9-17(23)26-16)22(3,4)20(21)29-12-6-8-15(25-5)14(24)10-12/h6-10,13,16,19-20H,11H2,1-4H3.

What are the key properties of 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one?

2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 476.80 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167417217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).