N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide

C28H39N5O3 — CID 34903440

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)CC2)cc1OC
InChIInChI=1S/C28H39N5O3/c1-20-21(2)33(23-8-6-5-7-9-23)28(24(20)17-29)30-27(34)19-32-14-12-31(13-15-32)18-22-10-11-25(35-3)26(16-22)36-4/h10-11,16,23H,5-9,12-15,18-19H2,1-4H3,(H,30,34)
InChIKeyACWHTWYGYPJCLU-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.26
Rot. Bonds8

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 34903440) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID34903440
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)CC2)cc1OC
InChIInChI=1S/C28H39N5O3/c1-20-21(2)33(23-8-6-5-7-9-23)28(24(20)17-29)30-27(34)19-32-14-12-31(13-15-32)18-22-10-11-25(35-3)26(16-22)36-4/h10-11,16,23H,5-9,12-15,18-19H2,1-4H3,(H,30,34)
InChIKeyACWHTWYGYPJCLU-UHFFFAOYSA-N
XLogP4.26
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111334026
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 16599323
N-[1-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 16596813
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 42489367
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 33073903
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073914
N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-(2,2-dimethylmorpholin-4-yl)acetamide
CID 37403534
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8721043
4-O-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42478964
2-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 34903440) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)CC2)cc1OC.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is ACWHTWYGYPJCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-20-21(2)33(23-8-6-5-7-9-23)28(24(20)17-29)30-27(34)19-32-14-12-31(13-15-32)18-22-10-11-25(35-3)26(16-22)36-4/h10-11,16,23H,5-9,12-15,18-19H2,1-4H3,(H,30,34).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 493.65 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 34903440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).