3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile

C24H29N3O — CID 97487811

IUPAC3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCN(Cc1ccccc1)[C@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C24H29N3O/c1-26(17-20-6-3-2-4-7-20)23-15-24(28-19-23)10-12-27(13-11-24)18-22-9-5-8-21(14-22)16-25/h2-9,14,23H,10-13,15,17-19H2,1H3/t23-/m1/s1
InChIKeyIRUQVQMZOFHXQJ-HSZRJFAPSA-N
MW375.52 g/mol
LogP3.81
Rot. Bonds5

About 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile

3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 97487811) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
PubChem CID97487811
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCN(Cc1ccccc1)[C@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C24H29N3O/c1-26(17-20-6-3-2-4-7-20)23-15-24(28-19-23)10-12-27(13-11-24)18-22-9-5-8-21(14-22)16-25/h2-9,14,23H,10-13,15,17-19H2,1H3/t23-/m1/s1
InChIKeyIRUQVQMZOFHXQJ-HSZRJFAPSA-N
XLogP3.81
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
(3S)-N-benzyl-8-[(5-ethylfuran-2-yl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97487801
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
(3R)-8-[(4-fluorophenyl)methyl]-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371444
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[3-(dimethylamino)phenyl]methanone
CID 97487821
N-(2-fluoroethyl)-N-methyl-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 155878318
[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-cyclobutylmethanone
CID 97487855
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371337
(3R)-N-(furan-2-ylmethyl)-N-methyl-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371380

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 97487811) is 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile is CN(Cc1ccccc1)[C@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The InChIKey is IRUQVQMZOFHXQJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29N3O/c1-26(17-20-6-3-2-4-7-20)23-15-24(28-19-23)10-12-27(13-11-24)18-22-9-5-8-21(14-22)16-25/h2-9,14,23H,10-13,15,17-19H2,1H3/t23-/m1/s1.
What are the key properties of 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?
3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 375.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 97487811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).