3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile

C19H23N3O — CID 97471707

IUPAC3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
SMILESC=CCN1CC[C@]2(CN(Cc3cccc(C#N)c3)C[C@H]2C)C1=O
InChIInChI=1S/C19H23N3O/c1-3-8-22-9-7-19(18(22)23)14-21(12-15(19)2)13-17-6-4-5-16(10-17)11-20/h3-6,10,15H,1,7-9,12-14H2,2H3/t15-,19-/m1/s1
InChIKeyFCRZAADXBXMZIN-DNVCBOLYSA-N
MW309.41 g/mol
LogP2.41
Rot. Bonds4

About 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile

3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile (PubChem CID 97471707) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
PubChem CID97471707
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
SMILESC=CCN1CC[C@]2(CN(Cc3cccc(C#N)c3)C[C@H]2C)C1=O
InChIInChI=1S/C19H23N3O/c1-3-8-22-9-7-19(18(22)23)14-21(12-15(19)2)13-17-6-4-5-16(10-17)11-20/h3-6,10,15H,1,7-9,12-14H2,2H3/t15-,19-/m1/s1
InChIKeyFCRZAADXBXMZIN-DNVCBOLYSA-N
XLogP2.41
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836487
(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839763
(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
CID 47430318
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688273
3-[[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]benzonitrile
CID 97458898
3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile
CID 97466813
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile (CID 97471707) is 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile is C=CCN1CC[C@]2(CN(Cc3cccc(C#N)c3)C[C@H]2C)C1=O.
What is the InChIKey of 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile?
The InChIKey is FCRZAADXBXMZIN-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-3-8-22-9-7-19(18(22)23)14-21(12-15(19)2)13-17-6-4-5-16(10-17)11-20/h3-6,10,15H,1,7-9,12-14H2,2H3/t15-,19-/m1/s1.
What are the key properties of 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile?
3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile has a molecular weight of 309.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile is sourced from PubChem (CID 97471707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).