2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol

C13H21N3O2 — CID 131644778

IUPAC2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
SMILESOCCN1CCOC2C(Cn3ccnc3)CCC21
InChIInChI=1S/C13H21N3O2/c17-7-5-16-6-8-18-13-11(1-2-12(13)16)9-15-4-3-14-10-15/h3-4,10-13,17H,1-2,5-9H2
InChIKeyPHGYABWWMIDBIO-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.35
Rot. Bonds4

About 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol

2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol (PubChem CID 131644778) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol.

Molecular Properties

Compound Name2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
PubChem CID131644778
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
SMILESOCCN1CCOC2C(Cn3ccnc3)CCC21
InChIInChI=1S/C13H21N3O2/c17-7-5-16-6-8-18-13-11(1-2-12(13)16)9-15-4-3-14-10-15/h3-4,10-13,17H,1-2,5-9H2
InChIKeyPHGYABWWMIDBIO-UHFFFAOYSA-N
XLogP0.35
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol with MolForge

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Related Compounds

(4aS,7aS)-7-(methoxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155841702
7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155854598
7-((1H-Imidazol-1-yl)methyl)octahydrocyclopenta[b][1,4]oxazine
CID 121229517
3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one
CID 134071533
trans-(1R,5R)-2-imidazol-1-yl-5-methylcyclopentan-1-ol
CID 118203083
2-Imidazol-1-yl-5-propan-2-ylcyclopentan-1-ol
CID 123609667
2-Butan-2-yl-5-imidazol-1-ylcyclopentan-1-ol
CID 124020326
(1R,2R,5R)-2-imidazol-1-yl-5-methylcyclopentan-1-ol
CID 124101011
(1R,2R,5R)-2-ethyl-5-imidazol-1-ylcyclopentan-1-ol
CID 137452093
(1R,2R,5S)-2-imidazol-1-yl-5-propan-2-ylcyclopentan-1-ol
CID 137502727
trans-(1R,2R)-2-imidazol-1-yl-5-propan-2-ylcyclopentan-1-ol
CID 140958015
trans-(1R,5S)-2-imidazol-1-yl-5-propan-2-ylcyclopentan-1-ol
CID 149022631

Frequently Asked Questions

What is the IUPAC name of 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol?
The IUPAC name of 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol (CID 131644778) is 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol.
What is the SMILES notation for 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol?
The canonical SMILES for 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol is OCCN1CCOC2C(Cn3ccnc3)CCC21.
What is the InChIKey of 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol?
The InChIKey is PHGYABWWMIDBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c17-7-5-16-6-8-18-13-11(1-2-12(13)16)9-15-4-3-14-10-15/h3-4,10-13,17H,1-2,5-9H2.
What are the key properties of 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol?
2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol has a molecular weight of 251.33 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol is sourced from PubChem (CID 131644778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).