methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate

C24H27N5O5 — CID 166886215

About methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate

methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate (PubChem CID 166886215) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate
• PubChem CID: 166886215
• Molecular Formula: C24H27N5O5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.20
• IUPAC Name: methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate
• SMILES: C/N=c1\cc(N2CCOc3cc(C(=O)N4CCCC4)cnc32)ccn1C(=O)/C(C)=C/C(=O)OC
• InChI: InChI=1S/C24H27N5O5/c1-16(12-21(30)33-3)23(31)29-9-6-18(14-20(29)25-2)28-10-11-34-19-13-17(15-26-22(19)28)24(32)27-7-4-5-8-27/h6,9,12-15H,4-5,7-8,10-11H2,1-3H3/b16-12+,25-20+
• InChIKey: VRZPSAHJLLSRKO-RXGZYOLSSA-N
• XLogP: 1.94
• TPSA: 106.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate (CID 166886215) is methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate is C/N=c1\cc(N2CCOc3cc(C(=O)N4CCCC4)cnc32)ccn1C(=O)/C(C)=C/C(=O)OC.

What is the InChIKey of methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate?

The InChIKey is VRZPSAHJLLSRKO-RXGZYOLSSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-16(12-21(30)33-3)23(31)29-9-6-18(14-20(29)25-2)28-10-11-34-19-13-17(15-26-22(19)28)24(32)27-7-4-5-8-27/h6,9,12-15H,4-5,7-8,10-11H2,1-3H3/b16-12+,25-20+.

What are the key properties of methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate?

methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate has a molecular weight of 465.51 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-methyl-4-[2-methylimino-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1-pyridinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 166886215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).