2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile

C16H22N4O — CID 131950438

IUPAC2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(CN2CCCC3(CCC(=O)NC3)C2)cc1C#N
InChIInChI=1S/C16H22N4O/c1-12-13(8-17)7-14(19-12)9-20-6-2-4-16(11-20)5-3-15(21)18-10-16/h7,19H,2-6,9-11H2,1H3,(H,18,21)
InChIKeyLGFRXUMHMSFYCL-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.69
Rot. Bonds2

About 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile

2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile (PubChem CID 131950438) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile
PubChem CID131950438
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(CN2CCCC3(CCC(=O)NC3)C2)cc1C#N
InChIInChI=1S/C16H22N4O/c1-12-13(8-17)7-14(19-12)9-20-6-2-4-16(11-20)5-3-15(21)18-10-16/h7,19H,2-6,9-11H2,1H3,(H,18,21)
InChIKeyLGFRXUMHMSFYCL-UHFFFAOYSA-N
XLogP1.69
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile with MolForge

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Related Compounds

1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70719777
2-azaspiro[5.7]tridecan-3-one
CID 102737265
4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
CID 70735142
6-[[(6R)-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1H-pyrimidine-2,4-dione
CID 97120265
6-[[(6S)-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1H-pyrimidine-2,4-dione
CID 97120264
9-[(4-ethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98896652
5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile
CID 70772024
2-[(2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849325
7-[(2-amino-1,3-thiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-3-one
CID 120903782
3-[[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzonitrile
CID 97146222
4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70759200
2-[(2,5-dimethylthiophen-3-yl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile (CID 131950438) is 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile is Cc1[nH]c(CN2CCCC3(CCC(=O)NC3)C2)cc1C#N.
What is the InChIKey of 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is LGFRXUMHMSFYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-13(8-17)7-14(19-12)9-20-6-2-4-16(11-20)5-3-15(21)18-10-16/h7,19H,2-6,9-11H2,1H3,(H,18,21).
What are the key properties of 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile?
2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 131950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).