[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

C23H28N4O+2 — CID 8695435

IUPAC[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc2ccccc12
InChIInChI=1S/C23H26N4O/c1-18(20-10-6-8-19-7-2-3-9-21(19)20)25-17-23(28)27-15-13-26(14-16-27)22-11-4-5-12-24-22/h2-12,18,25H,13-17H2,1H3/p+2/t18-/m0/s1
InChIKeyGYLKOBGUXNVAQG-SFHVURJKSA-P
MW376.50 g/mol
LogP1.63
Rot. Bonds5

About [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8695435) has the molecular formula C23H28N4O+2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID8695435
Molecular FormulaC23H28N4O+2
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc2ccccc12
InChIInChI=1S/C23H26N4O/c1-18(20-10-6-8-19-7-2-3-9-21(19)20)25-17-23(28)27-15-13-26(14-16-27)22-11-4-5-12-24-22/h2-12,18,25H,13-17H2,1H3/p+2/t18-/m0/s1
InChIKeyGYLKOBGUXNVAQG-SFHVURJKSA-P
XLogP1.63
TPSA54.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

[(1R)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348920
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 7974773
(3R)-3-methyl-5-oxo-N-phenyl-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7343301
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 8004062
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341699
[2-(benzylamino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397161
4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
CID 7318184
(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341701
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 8695507
(3R)-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7334561

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (CID 8695435) is [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is C[C@H]([NH2+]CC(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc2ccccc12.
What is the InChIKey of [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is GYLKOBGUXNVAQG-SFHVURJKSA-P. The full InChI is InChI=1S/C23H26N4O/c1-18(20-10-6-8-19-7-2-3-9-21(19)20)25-17-23(28)27-15-13-26(14-16-27)22-11-4-5-12-24-22/h2-12,18,25H,13-17H2,1H3/p+2/t18-/m0/s1.
What are the key properties of [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 376.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8695435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).