tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C29H35N7O4 — CID 121376803

About tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121376803) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 121376803
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: Cn1cc(-c2cc3c(cc2C#N)N(c2nn(C4CCOCC4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCO3)cn1
• InChI: InChI=1S/C29H35N7O4/c1-29(2,3)40-28(37)34-8-5-24-23(18-34)27(32-36(24)21-6-10-38-11-7-21)35-9-12-39-26-14-22(19(15-30)13-25(26)35)20-16-31-33(4)17-20/h13-14,16-17,21H,5-12,18H2,1-4H3
• InChIKey: BLEBXWUCUREAOV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 110.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121376803) is tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1cc(-c2cc3c(cc2C#N)N(c2nn(C4CCOCC4)c4c2CN(C(=O)OC(C)(C)C)CC4)CCO3)cn1.

What is the InChIKey of tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is BLEBXWUCUREAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-29(2,3)40-28(37)34-8-5-24-23(18-34)27(32-36(24)21-6-10-38-11-7-21)35-9-12-39-26-14-22(19(15-30)13-25(26)35)20-16-31-33(4)17-20/h13-14,16-17,21H,5-12,18H2,1-4H3.

What are the key properties of tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-cyano-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121376803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).