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

C25H30ClN5O3 — CID 41144949

IUPAC2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C25H30ClN5O3/c1-17-18(2)31(15-19-6-5-13-34-19)24(21(17)14-27)28-23(32)16-29-9-11-30(12-10-29)25(33)20-7-3-4-8-22(20)26/h3-4,7-8,19H,5-6,9-13,15-16H2,1-2H3,(H,28,32)/t19-/m0/s1
InChIKeyQOKJALZXZDTXKQ-IBGZPJMESA-N
MW484.00 g/mol
LogP3.21
Rot. Bonds6

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

2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide (PubChem CID 41144949) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
PubChem CID41144949
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C25H30ClN5O3/c1-17-18(2)31(15-19-6-5-13-34-19)24(21(17)14-27)28-23(32)16-29-9-11-30(12-10-29)25(33)20-7-3-4-8-22(20)26/h3-4,7-8,19H,5-6,9-13,15-16H2,1-2H3,(H,28,32)/t19-/m0/s1
InChIKeyQOKJALZXZDTXKQ-IBGZPJMESA-N
XLogP3.21
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.21
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
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 9250110
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-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 24506882
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24506931
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
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-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071
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-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17391716

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The IUPAC name of 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) is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The InChIKey is QOKJALZXZDTXKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-17-18(2)31(15-19-6-5-13-34-19)24(21(17)14-27)28-23(32)16-29-9-11-30(12-10-29)25(33)20-7-3-4-8-22(20)26/h3-4,7-8,19H,5-6,9-13,15-16H2,1-2H3,(H,28,32)/t19-/m0/s1.
What are the key properties of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide has a molecular weight of 484.00 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is sourced from PubChem (CID 41144949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).