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

C24H33N4O2+ — CID 7334561

IUPAC(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
SMILESCC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-18(2)20-7-9-21(10-8-20)26-23(29)16-19(3)17-24(30)28-14-12-27(13-15-28)22-6-4-5-11-25-22/h4-11,18-19H,12-17H2,1-3H3,(H,26,29)/p+1/t19-/m1/s1
InChIKeyMQZWVLYCYNDRJH-LJQANCHMSA-O
MW409.55 g/mol
LogP3.33
Rot. Bonds7

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

(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide (PubChem CID 7334561) has the molecular formula C24H33N4O2+ and a molecular weight of 409.55 g/mol. Its IUPAC name is (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide.

Molecular Properties

Compound Name(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
PubChem CID7334561
Molecular FormulaC24H33N4O2+
Molecular Weight409.55 g/mol
Exact Mass409.26
IUPAC Name(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
SMILESCC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-18(2)20-7-9-21(10-8-20)26-23(29)16-19(3)17-24(30)28-14-12-27(13-15-28)22-6-4-5-11-25-22/h4-11,18-19H,12-17H2,1-3H3,(H,26,29)/p+1/t19-/m1/s1
InChIKeyMQZWVLYCYNDRJH-LJQANCHMSA-O
XLogP3.33
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methyl-5-oxo-N-phenyl-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7343301
(3S)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341703
(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341701
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341699
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(4-propan-2-ylphenyl)propanamide
CID 108950444
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
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8556530
(3R)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7324001
2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7462149

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
The IUPAC name of (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide (CID 7334561) is (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide.
What is the SMILES notation for (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
The canonical SMILES for (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide is CC(C)c1ccc(NC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
The InChIKey is MQZWVLYCYNDRJH-LJQANCHMSA-O. The full InChI is InChI=1S/C24H32N4O2/c1-18(2)20-7-9-21(10-8-20)26-23(29)16-19(3)17-24(30)28-14-12-27(13-15-28)22-6-4-5-11-25-22/h4-11,18-19H,12-17H2,1-3H3,(H,26,29)/p+1/t19-/m1/s1.
What are the key properties of (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide?
(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide has a molecular weight of 409.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide is sourced from PubChem (CID 7334561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).