4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

C19H25N3O2 — CID 3234890

IUPAC4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C19H25N3O2/c1-24-13-18(23)22-9-2-7-19(15-22)8-10-21(14-19)12-17-5-3-16(11-20)4-6-17/h3-6H,2,7-10,12-15H2,1H3/t19-/m0/s1
InChIKeyNABDFGZQIYMXLM-IBGZPJMESA-N
MW327.43 g/mol
LogP2.02
Rot. Bonds4

About 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile

4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (PubChem CID 3234890) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
PubChem CID3234890
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C19H25N3O2/c1-24-13-18(23)22-9-2-7-19(15-22)8-10-21(14-19)12-17-5-3-16(11-20)4-6-17/h3-6H,2,7-10,12-15H2,1H3/t19-/m0/s1
InChIKeyNABDFGZQIYMXLM-IBGZPJMESA-N
XLogP2.02
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[9-(2-Methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile
CID 3235290
1-[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233551
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3234384
US10927128, Example 93
CID 135374770
US10927128, Example 82
CID 135374613
US10927128, Example 88
CID 135374642
US10927128, Example 77
CID 135374704
US10927128, Example 83
CID 135374720
US10927128, Example 81
CID 135374767
US10927128, Example 74
CID 135374802
1-(2-Benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-methoxyethanone
CID 3233655

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile (CID 3234890) is 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is COCC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1.
What is the InChIKey of 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
The InChIKey is NABDFGZQIYMXLM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N3O2/c1-24-13-18(23)22-9-2-7-19(15-22)8-10-21(14-19)12-17-5-3-16(11-20)4-6-17/h3-6H,2,7-10,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile?
4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-7-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 3234890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).