4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

C21H29N5O4 — CID 166886841

IUPAC4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESCCCC/N=c1\cc(N2CCOc3cc(C(=O)NCCC(C)O)[nH]c32)ccn1C=O
InChIInChI=1S/C21H29N5O4/c1-3-4-7-22-19-12-16(6-9-25(19)14-27)26-10-11-30-18-13-17(24-20(18)26)21(29)23-8-5-15(2)28/h6,9,12-15,24,28H,3-5,7-8,10-11H2,1-2H3,(H,23,29)/b22-19+
InChIKeyZTRNQCVMNYIXLU-ZBJSNUHESA-N
MW415.49 g/mol
LogP1.59
Rot. Bonds9

About 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (PubChem CID 166886841) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
PubChem CID166886841
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESCCCC/N=c1\cc(N2CCOc3cc(C(=O)NCCC(C)O)[nH]c32)ccn1C=O
InChIInChI=1S/C21H29N5O4/c1-3-4-7-22-19-12-16(6-9-25(19)14-27)26-10-11-30-18-13-17(24-20(18)26)21(29)23-8-5-15(2)28/h6,9,12-15,24,28H,3-5,7-8,10-11H2,1-2H3,(H,23,29)/b22-19+
InChIKeyZTRNQCVMNYIXLU-ZBJSNUHESA-N
XLogP1.59
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The IUPAC name of 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (CID 166886841) is 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is CCCC/N=c1\cc(N2CCOc3cc(C(=O)NCCC(C)O)[nH]c32)ccn1C=O.
What is the InChIKey of 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The InChIKey is ZTRNQCVMNYIXLU-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H29N5O4/c1-3-4-7-22-19-12-16(6-9-25(19)14-27)26-10-11-30-18-13-17(24-20(18)26)21(29)23-8-5-15(2)28/h6,9,12-15,24,28H,3-5,7-8,10-11H2,1-2H3,(H,23,29)/b22-19+.
What are the key properties of 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylimino-1-formyl-4-pyridinyl)-N-(3-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 166886841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).