4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C22H25N3O2 — CID 3233444

IUPAC4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccco2)CC3)cc1
InChIInChI=1S/C22H25N3O2/c23-16-18-3-5-19(6-4-18)17-24-11-7-22(8-12-24)9-13-25(14-10-22)21(26)20-2-1-15-27-20/h1-6,15H,7-14,17H2
InChIKeyVULWMASUOJFRBY-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.67
Rot. Bonds3

About 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 3233444) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID3233444
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccco2)CC3)cc1
InChIInChI=1S/C22H25N3O2/c23-16-18-3-5-19(6-4-18)17-24-11-7-22(8-12-24)9-13-25(14-10-22)21(26)20-2-1-15-27-20/h1-6,15H,7-14,17H2
InChIKeyVULWMASUOJFRBY-UHFFFAOYSA-N
XLogP3.67
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-azaspiro[5.5]undecan-3-yl(furan-2-yl)methanone
CID 62867411
furan-2-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 3234982
N-(4-cyanophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37376304
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233592
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(furan-2-yl)methanone
CID 2225250
2-(4-cyanophenoxy)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 46510338
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 3233444) is 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccco2)CC3)cc1.
What is the InChIKey of 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is VULWMASUOJFRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-16-18-3-5-19(6-4-18)17-24-11-7-22(8-12-24)9-13-25(14-10-22)21(26)20-2-1-15-27-20/h1-6,15H,7-14,17H2.
What are the key properties of 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 363.46 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 3233444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).