(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide

C14H22N4O2 — CID 94555636

IUPAC(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESO=C(NCCCn1ccnc1)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C14H22N4O2/c19-14(16-5-2-7-17-8-6-15-11-17)18-9-10-20-13-4-1-3-12(13)18/h6,8,11-13H,1-5,7,9-10H2,(H,16,19)/t12-,13+/m1/s1
InChIKeyJPTYEBJFABPMBE-OLZOCXBDSA-N
MW278.36 g/mol
LogP1.24
Rot. Bonds4

About (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide

(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (PubChem CID 94555636) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
PubChem CID94555636
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESO=C(NCCCn1ccnc1)N1CCO[C@H]2CCC[C@H]21
InChIInChI=1S/C14H22N4O2/c19-14(16-5-2-7-17-8-6-15-11-17)18-9-10-20-13-4-1-3-12(13)18/h6,8,11-13H,1-5,7,9-10H2,(H,16,19)/t12-,13+/m1/s1
InChIKeyJPTYEBJFABPMBE-OLZOCXBDSA-N
XLogP1.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide with MolForge

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Related Compounds

(4aS,7aR)-N-(2-morpholin-4-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 94555627
N-(2-morpholin-4-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 71887228
(2R,3R)-N-(3-imidazol-1-ylpropyl)-3-methyl-2-(4-methylphenyl)piperidine-1-carboxamide
CID 97005705
(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 136588099
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
(2S,4R)-4-hydroxy-1-(3-imidazol-1-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63843030
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
N-(3-imidazol-1-ylpropyl)-2-(oxolan-3-yl)acetamide
CID 119068889
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
N-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 86990220
1-[(1R)-cyclohex-2-en-1-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 97084842

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (CID 94555636) is (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is O=C(NCCCn1ccnc1)N1CCO[C@H]2CCC[C@H]21.
What is the InChIKey of (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The InChIKey is JPTYEBJFABPMBE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O2/c19-14(16-5-2-7-17-8-6-15-11-17)18-9-10-20-13-4-1-3-12(13)18/h6,8,11-13H,1-5,7,9-10H2,(H,16,19)/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide has a molecular weight of 278.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 94555636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).