3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile

C17H21N3O2 — CID 97471967

IUPAC3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile
SMILESCN1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1
InChIInChI=1S/C17H21N3O2/c1-19-6-5-17(11-19)12-20(7-8-22-13-17)16(21)15-4-2-3-14(9-15)10-18/h2-4,9H,5-8,11-13H2,1H3/t17-/m1/s1
InChIKeyGZPSFLWOYBHWKV-QGZVFWFLSA-N
MW299.37 g/mol
LogP1.35
Rot. Bonds1

About 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile

3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile (PubChem CID 97471967) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile
PubChem CID97471967
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile
SMILESCN1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1
InChIInChI=1S/C17H21N3O2/c1-19-6-5-17(11-19)12-20(7-8-22-13-17)16(21)15-4-2-3-14(9-15)10-18/h2-4,9H,5-8,11-13H2,1H3/t17-/m1/s1
InChIKeyGZPSFLWOYBHWKV-QGZVFWFLSA-N
XLogP1.35
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
1-(3-cyanobenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151815
3-[2-(6-methylpyridine-3-carbonyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]benzonitrile
CID 155874159
N-benzyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide
CID 131644499
(3-aminophenyl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone;hydrochloride
CID 119813649
1-(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-3-phenylpropan-1-one
CID 131644918
3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
CID 97370042
[(6S)-11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(3-hydroxyphenyl)methanone
CID 97397952
3-[9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
CID 131655214
11-(3-cyanophenyl)-N-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane-2-carboxamide
CID 131656391
1-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-(4-methylphenyl)ethanone
CID 97471970
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile?
The IUPAC name of 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile (CID 97471967) is 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile?
The canonical SMILES for 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile is CN1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1.
What is the InChIKey of 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile?
The InChIKey is GZPSFLWOYBHWKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-6-5-17(11-19)12-20(7-8-22-13-17)16(21)15-4-2-3-14(9-15)10-18/h2-4,9H,5-8,11-13H2,1H3/t17-/m1/s1.
What are the key properties of 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile?
3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carbonyl]benzonitrile is sourced from PubChem (CID 97471967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).