2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide

C20H31N4O2+ — CID 9249831

IUPAC2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCCCCC2)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C20H30N4O2/c1-15-16(2)24(13-17-8-7-11-26-17)20(18(15)12-21)22-19(25)14-23-9-5-3-4-6-10-23/h17H,3-11,13-14H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeyUMYGHSUBOQCBQY-QGZVFWFLSA-O
MW359.49 g/mol
LogP1.55
Rot. Bonds5

About 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide

2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide (PubChem CID 9249831) has the molecular formula C20H31N4O2+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
PubChem CID9249831
Molecular FormulaC20H31N4O2+
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCCCCC2)n(C[C@H]2CCCO2)c1C
InChIInChI=1S/C20H30N4O2/c1-15-16(2)24(13-17-8-7-11-26-17)20(18(15)12-21)22-19(25)14-23-9-5-3-4-6-10-23/h17H,3-11,13-14H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeyUMYGHSUBOQCBQY-QGZVFWFLSA-O
XLogP1.55
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
ethyl 4-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431066
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 9248934
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24523089
[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248540
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40988482
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide
CID 9276079
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 9250110
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide
CID 40988486
N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 41157385
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 24507538

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide (CID 9249831) is 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)C[NH+]2CCCCCC2)n(C[C@H]2CCCO2)c1C.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The InChIKey is UMYGHSUBOQCBQY-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H30N4O2/c1-15-16(2)24(13-17-8-7-11-26-17)20(18(15)12-21)22-19(25)14-23-9-5-3-4-6-10-23/h17H,3-11,13-14H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide has a molecular weight of 359.49 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is sourced from PubChem (CID 9249831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).