1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane

C21H27N3O — CID 138806682

IUPAC1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCN1CCN(Cc2ccc(-c3cccnc3)cc2)CC12CCOCC2
InChIInChI=1S/C21H27N3O/c1-23-11-12-24(17-21(23)8-13-25-14-9-21)16-18-4-6-19(7-5-18)20-3-2-10-22-15-20/h2-7,10,15H,8-9,11-14,16-17H2,1H3
InChIKeyPLDKIJFWOKISEZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.05
Rot. Bonds3

About 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane

1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane (PubChem CID 138806682) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane
PubChem CID138806682
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCN1CCN(Cc2ccc(-c3cccnc3)cc2)CC12CCOCC2
InChIInChI=1S/C21H27N3O/c1-23-11-12-24(17-21(23)8-13-25-14-9-21)16-18-4-6-19(7-5-18)20-3-2-10-22-15-20/h2-7,10,15H,8-9,11-14,16-17H2,1H3
InChIKeyPLDKIJFWOKISEZ-UHFFFAOYSA-N
XLogP3.05
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8a-ethyl-7-[(4-pyridin-3-ylphenyl)methyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 154818460
[(4aS,8aS)-1-methyl-7-[(4-pyridin-3-ylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135113762
N-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyridin-2-amine
CID 68563520
1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138809629
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138807805
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
N-(1-hydroxypropan-2-yl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082863
N-(1-methylcyclobutyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082879
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
1-[(4-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-1,7-diazaspiro[3.4]octane
CID 134079041
9-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[3.6]decane
CID 139003598
1-benzyl-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 129460090

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane (CID 138806682) is 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane is CN1CCN(Cc2ccc(-c3cccnc3)cc2)CC12CCOCC2.
What is the InChIKey of 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane?
The InChIKey is PLDKIJFWOKISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23-11-12-24(17-21(23)8-13-25-14-9-21)16-18-4-6-19(7-5-18)20-3-2-10-22-15-20/h2-7,10,15H,8-9,11-14,16-17H2,1H3.
What are the key properties of 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane?
1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane has a molecular weight of 337.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-pyridin-3-ylphenyl)methyl]-9-oxa-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 138806682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).