2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

C16H23N5O2 — CID 155910278

IUPAC2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESCc1cnc(-c2nccn2[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)[nH]1
InChIInChI=1S/C16H23N5O2/c1-11-7-18-15(19-11)16-17-3-4-21(16)12-6-13-10-23-14(2-5-22)9-20(13)8-12/h3-4,7,12-14,22H,2,5-6,8-10H2,1H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKeyRBBDKCPQAMCBKR-IHRRRGAJSA-N
MW317.39 g/mol
LogP0.98
Rot. Bonds4

About 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (PubChem CID 155910278) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
PubChem CID155910278
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESCc1cnc(-c2nccn2[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)[nH]1
InChIInChI=1S/C16H23N5O2/c1-11-7-18-15(19-11)16-17-3-4-21(16)12-6-13-10-23-14(2-5-22)9-20(13)8-12/h3-4,7,12-14,22H,2,5-6,8-10H2,1H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKeyRBBDKCPQAMCBKR-IHRRRGAJSA-N
XLogP0.98
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (CID 155910278) is 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is Cc1cnc(-c2nccn2[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)[nH]1.
What is the InChIKey of 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The InChIKey is RBBDKCPQAMCBKR-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11-7-18-15(19-11)16-17-3-4-21(16)12-6-13-10-23-14(2-5-22)9-20(13)8-12/h3-4,7,12-14,22H,2,5-6,8-10H2,1H3,(H,18,19)/t12-,13-,14-/m0/s1.
What are the key properties of 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol has a molecular weight of 317.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is sourced from PubChem (CID 155910278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).