cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C27H33N5O3 — CID 118542403

IUPACcyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(C#N)cc(CN3CCN(C(=O)OC4CCCC4)C(C)C3)c2C)cn1
InChIInChI=1S/C27H33N5O3/c1-18-8-9-22(15-29-18)26(33)30-25-13-21(14-28)12-23(20(25)3)17-31-10-11-32(19(2)16-31)27(34)35-24-6-4-5-7-24/h8-9,12-13,15,19,24H,4-7,10-11,16-17H2,1-3H3,(H,30,33)
InChIKeyIIRVGWOTMDOAKT-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.41
Rot. Bonds5

About cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118542403) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID118542403
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Namecyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(C#N)cc(CN3CCN(C(=O)OC4CCCC4)C(C)C3)c2C)cn1
InChIInChI=1S/C27H33N5O3/c1-18-8-9-22(15-29-18)26(33)30-25-13-21(14-28)12-23(20(25)3)17-31-10-11-32(19(2)16-31)27(34)35-24-6-4-5-7-24/h8-9,12-13,15,19,24H,4-7,10-11,16-17H2,1-3H3,(H,30,33)
InChIKeyIIRVGWOTMDOAKT-UHFFFAOYSA-N
XLogP4.41
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 118542405
4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 129072146
N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90204353
N-[2-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 90205327
tert-butyl (2S)-4-[[5-chloro-3-[(6-cyanopyridine-3-carbonyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 126744740
N-[5-cyano-3-[[4-(2-cyclopropylacetyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 130201686
N-[5-cyano-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-6-methoxypyridine-3-carboxamide
CID 174992870
N-[5-fluoro-3-[[4-(3-fluoro-3-methylcyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90205340
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118550238
5-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 140797070
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-cyanopyridine-4-carboxamide
CID 118541235
N-[8-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methylpyridine-3-carboxamide
CID 155563358

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 118542403) is cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1ccc(C(=O)Nc2cc(C#N)cc(CN3CCN(C(=O)OC4CCCC4)C(C)C3)c2C)cn1.
What is the InChIKey of cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IIRVGWOTMDOAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18-8-9-22(15-29-18)26(33)30-25-13-21(14-28)12-23(20(25)3)17-31-10-11-32(19(2)16-31)27(34)35-24-6-4-5-7-24/h8-9,12-13,15,19,24H,4-7,10-11,16-17H2,1-3H3,(H,30,33).
What are the key properties of cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118542403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).