(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

C17H22N4O — CID 124519946

IUPAC(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CN2CCC[C@]3(C[C@H](n4ccnc4)CO3)C2)nc1
InChIInChI=1S/C17H22N4O/c1-2-6-19-15(4-1)11-20-8-3-5-17(13-20)10-16(12-22-17)21-9-7-18-14-21/h1-2,4,6-7,9,14,16H,3,5,8,10-13H2/t16-,17-/m0/s1
InChIKeyDCZVGCNCDNMRRP-IRXDYDNUSA-N
MW298.39 g/mol
LogP2.27
Rot. Bonds3

About (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 124519946) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID124519946
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CN2CCC[C@]3(C[C@H](n4ccnc4)CO3)C2)nc1
InChIInChI=1S/C17H22N4O/c1-2-6-19-15(4-1)11-20-8-3-5-17(13-20)10-16(12-22-17)21-9-7-18-14-21/h1-2,4,6-7,9,14,16H,3,5,8,10-13H2/t16-,17-/m0/s1
InChIKeyDCZVGCNCDNMRRP-IRXDYDNUSA-N
XLogP2.27
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 131641774
3-imidazol-1-yl-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 131661175
9-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 134072573
7-[(4-fluorophenyl)methyl]-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 134071124
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419621
(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850175
3-propan-2-yl-7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134070216
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814782
3-(pyridin-3-ylmethoxy)-7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071058
8-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131643632
9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695401

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (CID 124519946) is (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is c1ccc(CN2CCC[C@]3(C[C@H](n4ccnc4)CO3)C2)nc1.
What is the InChIKey of (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is DCZVGCNCDNMRRP-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-6-19-15(4-1)11-20-8-3-5-17(13-20)10-16(12-22-17)21-9-7-18-14-21/h1-2,4,6-7,9,14,16H,3,5,8,10-13H2/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 298.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-imidazol-1-yl-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 124519946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).