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

C24H24N6O4 — CID 146465053

About [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S,4S)-4-methyloxolan-3-yl]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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid (PubChem CID 146465053) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 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]-[(3S,4S)-4-methyloxolan-3-yl]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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid
• PubChem CID: 146465053
• Molecular Formula: C24H24N6O4
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.19
• 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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid
• SMILES: Cc1c(-c2cc3cc(N(C(=O)O)[C@@H]4COC[C@H]4C)ncc3c(N)c2C#N)cnc2c1NCCO2
• InChI: InChI=1S/C24H24N6O4/c1-12-10-33-11-19(12)30(24(31)32)20-6-14-5-15(16(7-25)21(26)18(14)9-28-20)17-8-29-23-22(13(17)2)27-3-4-34-23/h5-6,8-9,12,19,27H,3-4,10-11,26H2,1-2H3,(H,31,32)/t12-,19-/m1/s1
• InChIKey: ZBIUVDBFXSIWDF-CWTRNNRKSA-N
• XLogP: 3.38
• TPSA: 146.62 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	460.49
LogP ≤ 5	3.38
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]-[(3S,4S)-4-methyloxolan-3-yl]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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid (CID 146465053) is [8-amino-7-cyano-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S,4S)-4-methyloxolan-3-yl]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]-[(3S,4S)-4-methyloxolan-3-yl]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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)[C@@H]4COC[C@H]4C)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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid?

The InChIKey is ZBIUVDBFXSIWDF-CWTRNNRKSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-12-10-33-11-19(12)30(24(31)32)20-6-14-5-15(16(7-25)21(26)18(14)9-28-20)17-8-29-23-22(13(17)2)27-3-4-34-23/h5-6,8-9,12,19,27H,3-4,10-11,26H2,1-2H3,(H,31,32)/t12-,19-/m1/s1.

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]-[(3S,4S)-4-methyloxolan-3-yl]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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid has a molecular weight of 460.49 g/mol, XLogP of 3.38, 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]-[(3S,4S)-4-methyloxolan-3-yl]carbamic acid is sourced from PubChem (CID 146465053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).