[8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid

C24H21N7O3 — CID 146464816

About [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid

[8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid (PubChem CID 146464816) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid.

Molecular Properties

• Compound Name: [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid
• PubChem CID: 146464816
• Molecular Formula: C24H21N7O3
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.17
• IUPAC Name: [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C#N)C4)ncc3c(N)c2C#N)cnc2c1NCCO2
• InChI: InChI=1S/C24H21N7O3/c1-12-18(10-30-23-22(12)28-2-3-34-23)16-6-14-7-20(29-11-19(14)21(27)17(16)9-26)31(24(32)33)15-4-13(5-15)8-25/h6-7,10-11,13,15,28H,2-5,27H2,1H3,(H,32,33)
• InChIKey: JKLSHGCNMVKHRK-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 161.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid?

The IUPAC name of [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid (CID 146464816) is [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid.

What is the SMILES notation for [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid?

The canonical SMILES for [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)C4CC(C#N)C4)ncc3c(N)c2C#N)cnc2c1NCCO2.

What is the InChIKey of [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid?

The InChIKey is JKLSHGCNMVKHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-12-18(10-30-23-22(12)28-2-3-34-23)16-6-14-7-20(29-11-19(14)21(27)17(16)9-26)31(24(32)33)15-4-13(5-15)8-25/h6-7,10-11,13,15,28H,2-5,27H2,1H3,(H,32,33).

What are the key properties of [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid?

[8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid has a molecular weight of 455.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-(3-cyanocyclobutyl)carbamic acid is sourced from PubChem (CID 146464816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).