(5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane

C18H23N3O2 — CID 110155638

IUPAC(5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(CO[C@H]2CN(Cc3ncc[nH]3)C[C@@]23CCCO3)cc1
InChIInChI=1S/C18H23N3O2/c1-2-5-15(6-3-1)13-22-16-11-21(12-17-19-8-9-20-17)14-18(16)7-4-10-23-18/h1-3,5-6,8-9,16H,4,7,10-14H2,(H,19,20)/t16-,18-/m0/s1
InChIKeyXXSHHLWARIRGMF-WMZOPIPTSA-N
MW313.40 g/mol
LogP2.36
Rot. Bonds5

About (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane

(5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 110155638) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane
PubChem CID110155638
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(CO[C@H]2CN(Cc3ncc[nH]3)C[C@@]23CCCO3)cc1
InChIInChI=1S/C18H23N3O2/c1-2-5-15(6-3-1)13-22-16-11-21(12-17-19-8-9-20-17)14-18(16)7-4-10-23-18/h1-3,5-6,8-9,16H,4,7,10-14H2,(H,19,20)/t16-,18-/m0/s1
InChIKeyXXSHHLWARIRGMF-WMZOPIPTSA-N
XLogP2.36
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane (CID 110155638) is (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane is c1ccc(CO[C@H]2CN(Cc3ncc[nH]3)C[C@@]23CCCO3)cc1.
What is the InChIKey of (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is XXSHHLWARIRGMF-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-5-15(6-3-1)13-22-16-11-21(12-17-19-8-9-20-17)14-18(16)7-4-10-23-18/h1-3,5-6,8-9,16H,4,7,10-14H2,(H,19,20)/t16-,18-/m0/s1.
What are the key properties of (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane?
(5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 313.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(1H-imidazol-2-ylmethyl)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 110155638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).