N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide

C19H29N4O2+ — CID 9249494

IUPACN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCCCC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C19H28N4O2/c1-14-15(2)23(12-16-7-6-10-25-16)19(17(14)11-20)21-18(24)13-22-8-4-3-5-9-22/h16H,3-10,12-13H2,1-2H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyCSEBLBJIVAKWKN-INIZCTEOSA-O
MW345.47 g/mol
LogP1.16
Rot. Bonds5

About N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide (PubChem CID 9249494) has the molecular formula C19H29N4O2+ and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
PubChem CID9249494
Molecular FormulaC19H29N4O2+
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCCCC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C19H28N4O2/c1-14-15(2)23(12-16-7-6-10-25-16)19(17(14)11-20)21-18(24)13-22-8-4-3-5-9-22/h16H,3-10,12-13H2,1-2H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyCSEBLBJIVAKWKN-INIZCTEOSA-O
XLogP1.16
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
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-[[(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-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide
CID 40988486
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 N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide (CID 9249494) is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide is Cc1c(C#N)c(NC(=O)C[NH+]2CCCCC2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is CSEBLBJIVAKWKN-INIZCTEOSA-O. The full InChI is InChI=1S/C19H28N4O2/c1-14-15(2)23(12-16-7-6-10-25-16)19(17(14)11-20)21-18(24)13-22-8-4-3-5-9-22/h16H,3-10,12-13H2,1-2H3,(H,21,24)/p+1/t16-/m0/s1.
What are the key properties of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 345.47 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 9249494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).