N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide

C24H31N5O2 — CID 9250110

IUPACN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3)CC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C24H31N5O2/c1-18-19(2)29(16-21-9-6-14-31-21)24(22(18)15-25)26-23(30)17-27-10-12-28(13-11-27)20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-14,16-17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyTUQXRNRPFJEJJQ-NRFANRHFSA-N
MW421.55 g/mol
LogP2.92
Rot. Bonds6

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

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 9250110) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID9250110
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3)CC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C24H31N5O2/c1-18-19(2)29(16-21-9-6-14-31-21)24(22(18)15-25)26-23(30)17-27-10-12-28(13-11-27)20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-14,16-17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyTUQXRNRPFJEJJQ-NRFANRHFSA-N
XLogP2.92
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 41144949
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 30634594
[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-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
CID 78871361
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17391716
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-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 24507538
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 40968700

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-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 9250110) is N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3)CC2)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-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is TUQXRNRPFJEJJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-18-19(2)29(16-21-9-6-14-31-21)24(22(18)15-25)26-23(30)17-27-10-12-28(13-11-27)20-7-4-3-5-8-20/h3-5,7-8,21H,6,9-14,16-17H2,1-2H3,(H,26,30)/t21-/m0/s1.
What are the key properties of N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 9250110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).