(3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane

C19H26N4O — CID 124960859

IUPAC(3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCn1cncc1CN1CCC2(CC1)CO[C@H](Cc1ccccn1)C2
InChIInChI=1S/C19H26N4O/c1-22-15-20-12-17(22)13-23-8-5-19(6-9-23)11-18(24-14-19)10-16-4-2-3-7-21-16/h2-4,7,12,15,18H,5-6,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyGXKITURAOWFSEA-GOSISDBHSA-N
MW326.44 g/mol
LogP2.43
Rot. Bonds4

About (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane

(3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane (PubChem CID 124960859) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
PubChem CID124960859
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCn1cncc1CN1CCC2(CC1)CO[C@H](Cc1ccccn1)C2
InChIInChI=1S/C19H26N4O/c1-22-15-20-12-17(22)13-23-8-5-19(6-9-23)11-18(24-14-19)10-16-4-2-3-7-21-16/h2-4,7,12,15,18H,5-6,8-11,13-14H2,1H3/t18-/m1/s1
InChIKeyGXKITURAOWFSEA-GOSISDBHSA-N
XLogP2.43
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3,8-bis(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124965583
(3S)-3,8-bis(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124965584
8-(pyridin-2-ylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131646237
3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane
CID 155996912
3-(pyridin-3-ylmethoxymethyl)-8-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131651226
(3R,5R)-N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778078
8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 110138396
(3S)-8-[(1-methylimidazol-2-yl)methyl]-3-(pyrimidin-5-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124960043
[(3R)-3-(pyrazin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 125017858
3-(pyridin-2-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131645218
3-[(3-methylimidazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399470
9-[(3-ethylimidazol-4-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70767429

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane (CID 124960859) is (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane is Cn1cncc1CN1CCC2(CC1)CO[C@H](Cc1ccccn1)C2.
What is the InChIKey of (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is GXKITURAOWFSEA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26N4O/c1-22-15-20-12-17(22)13-23-8-5-19(6-9-23)11-18(24-14-19)10-16-4-2-3-7-21-16/h2-4,7,12,15,18H,5-6,8-11,13-14H2,1H3/t18-/m1/s1.
What are the key properties of (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane?
(3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 326.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 124960859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).