(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide

C22H29N4O2+ — CID 7341701

IUPAC(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
SMILESCc1ccc(NC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-17-6-8-19(9-7-17)24-21(27)15-18(2)16-22(28)26-13-11-25(12-14-26)20-5-3-4-10-23-20/h3-10,18H,11-16H2,1-2H3,(H,24,27)/p+1/t18-/m1/s1
InChIKeyAWXUFRDTNZOQAT-GOSISDBHSA-O
MW381.50 g/mol
LogP2.51
Rot. Bonds6

About (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide

(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide (PubChem CID 7341701) has the molecular formula C22H29N4O2+ and a molecular weight of 381.50 g/mol. Its IUPAC name is (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
PubChem CID7341701
Molecular FormulaC22H29N4O2+
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
SMILESCc1ccc(NC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-17-6-8-19(9-7-17)24-21(27)15-18(2)16-22(28)26-13-11-25(12-14-26)20-5-3-4-10-23-20/h3-10,18H,11-16H2,1-2H3,(H,24,27)/p+1/t18-/m1/s1
InChIKeyAWXUFRDTNZOQAT-GOSISDBHSA-O
XLogP2.51
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide with MolForge

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Related Compounds

(3S)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341703
(3R)-3-methyl-5-oxo-N-phenyl-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7343301
(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7334561
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341699
2-phenyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 3667014
4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
CID 7318184
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8556530
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
The IUPAC name of (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide (CID 7341701) is (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide.
What is the SMILES notation for (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
The canonical SMILES for (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide is Cc1ccc(NC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
The InChIKey is AWXUFRDTNZOQAT-GOSISDBHSA-O. The full InChI is InChI=1S/C22H28N4O2/c1-17-6-8-19(9-7-17)24-21(27)15-18(2)16-22(28)26-13-11-25(12-14-26)20-5-3-4-10-23-20/h3-10,18H,11-16H2,1-2H3,(H,24,27)/p+1/t18-/m1/s1.
What are the key properties of (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide has a molecular weight of 381.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide is sourced from PubChem (CID 7341701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).