methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate

C21H25N5O5 — CID 154994344

IUPACmethyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCC/N=c1\cc(N2CCOc3cc(C(=O)N4CCCC4C(=O)OC)[nH]c32)ccn1C=O
InChIInChI=1S/C21H25N5O5/c1-3-22-18-11-14(6-8-24(18)13-27)25-9-10-31-17-12-15(23-19(17)25)20(28)26-7-4-5-16(26)21(29)30-2/h6,8,11-13,16,23H,3-5,7,9-10H2,1-2H3/b22-18+
InChIKeyVYZHCKUSHZUQRT-RELWKKBWSA-N
MW427.46 g/mol
LogP1.08
Rot. Bonds5

About methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 154994344) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
PubChem CID154994344
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Namemethyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCC/N=c1\cc(N2CCOc3cc(C(=O)N4CCCC4C(=O)OC)[nH]c32)ccn1C=O
InChIInChI=1S/C21H25N5O5/c1-3-22-18-11-14(6-8-24(18)13-27)25-9-10-31-17-12-15(23-19(17)25)20(28)26-7-4-5-16(26)21(29)30-2/h6,8,11-13,16,23H,3-5,7,9-10H2,1-2H3/b22-18+
InChIKeyVYZHCKUSHZUQRT-RELWKKBWSA-N
XLogP1.08
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate (CID 154994344) is methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate is CC/N=c1\cc(N2CCOc3cc(C(=O)N4CCCC4C(=O)OC)[nH]c32)ccn1C=O.
What is the InChIKey of methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is VYZHCKUSHZUQRT-RELWKKBWSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-3-22-18-11-14(6-8-24(18)13-27)25-9-10-31-17-12-15(23-19(17)25)20(28)26-7-4-5-16(26)21(29)30-2/h6,8,11-13,16,23H,3-5,7,9-10H2,1-2H3/b22-18+.
What are the key properties of methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-ethylimino-1-formyl-4-pyridinyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 154994344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).