methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C30H37N7O4 — CID 145471649

About methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 145471649) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 145471649
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: C=C(NCc1ccc2c(c1)N=C(NO)CO2)c1cc(C(C)NCC23CCC(C(=O)OC)(CC2)CC3)n2nccc2n1
• InChI: InChI=1S/C30H37N7O4/c1-19(31-16-21-4-5-25-23(14-21)34-26(36-39)17-41-25)22-15-24(37-27(35-22)6-13-33-37)20(2)32-18-29-7-10-30(11-8-29,12-9-29)28(38)40-3/h4-6,13-15,20,31-32,39H,1,7-12,16-18H2,2-3H3,(H,34,36)
• InChIKey: GGOIFFPDXIGVON-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 134.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 145471649) is methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate is C=C(NCc1ccc2c(c1)N=C(NO)CO2)c1cc(C(C)NCC23CCC(C(=O)OC)(CC2)CC3)n2nccc2n1.

What is the InChIKey of methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is GGOIFFPDXIGVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-19(31-16-21-4-5-25-23(14-21)34-26(36-39)17-41-25)22-15-24(37-27(35-22)6-13-33-37)20(2)32-18-29-7-10-30(11-8-29,12-9-29)28(38)40-3/h4-6,13-15,20,31-32,39H,1,7-12,16-18H2,2-3H3,(H,34,36).

What are the key properties of methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 145471649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).