4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

C21H27N5O4 — CID 166886595

IUPAC4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESC=CCC/N=c1\cc(N2CCOc3cc(C(=O)N(C)C(C)(C)O)[nH]c32)ccn1C=O
InChIInChI=1S/C21H27N5O4/c1-5-6-8-22-18-12-15(7-9-25(18)14-27)26-10-11-30-17-13-16(23-19(17)26)20(28)24(4)21(2,3)29/h5,7,9,12-14,23,29H,1,6,8,10-11H2,2-4H3/b22-18+
InChIKeySPIRAGROLPBDFR-RELWKKBWSA-N
MW413.48 g/mol
LogP1.66
Rot. Bonds7

About 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (PubChem CID 166886595) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
PubChem CID166886595
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESC=CCC/N=c1\cc(N2CCOc3cc(C(=O)N(C)C(C)(C)O)[nH]c32)ccn1C=O
InChIInChI=1S/C21H27N5O4/c1-5-6-8-22-18-12-15(7-9-25(18)14-27)26-10-11-30-17-13-16(23-19(17)26)20(28)24(4)21(2,3)29/h5,7,9,12-14,23,29H,1,6,8,10-11H2,2-4H3/b22-18+
InChIKeySPIRAGROLPBDFR-RELWKKBWSA-N
XLogP1.66
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The IUPAC name of 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (CID 166886595) is 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is C=CCC/N=c1\cc(N2CCOc3cc(C(=O)N(C)C(C)(C)O)[nH]c32)ccn1C=O.
What is the InChIKey of 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The InChIKey is SPIRAGROLPBDFR-RELWKKBWSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-5-6-8-22-18-12-15(7-9-25(18)14-27)26-10-11-30-17-13-16(23-19(17)26)20(28)24(4)21(2,3)29/h5,7,9,12-14,23,29H,1,6,8,10-11H2,2-4H3/b22-18+.
What are the key properties of 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enylimino-1-formyl-4-pyridinyl)-N-(2-hydroxypropan-2-yl)-N-methyl-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 166886595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).