(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide

C17H27N5O2+2 — CID 8616170

IUPAC(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C17H25N5O2/c18-17(24)14-4-3-7-22(12-14)16(23)13-20-8-10-21(11-9-20)15-5-1-2-6-19-15/h1-2,5-6,14H,3-4,7-13H2,(H2,18,24)/p+2/t14-/m0/s1
InChIKeyIVIBJAAKLCTIJQ-AWEZNQCLSA-P
MW333.44 g/mol
LogP-2.07
Rot. Bonds4

About (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide

(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide (PubChem CID 8616170) has the molecular formula C17H27N5O2+2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide
PubChem CID8616170
Molecular FormulaC17H27N5O2+2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C17H25N5O2/c18-17(24)14-4-3-7-22(12-14)16(23)13-20-8-10-21(11-9-20)15-5-1-2-6-19-15/h1-2,5-6,14H,3-4,7-13H2,(H2,18,24)/p+2/t14-/m0/s1
InChIKeyIVIBJAAKLCTIJQ-AWEZNQCLSA-P
XLogP-2.07
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide
CID 8545528
(3S)-1-[2-(2-ethylphenyl)acetyl]piperidine-3-carboxamide
CID 172675194
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
CID 8004058
methyl 3-(3-carbamoylpiperidin-1-yl)-3-oxopropanoate
CID 134069304
(3S)-1-[4-(2-phenylethoxy)butanoyl]piperidine-3-carboxamide
CID 95382682
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
(3R)-1-(2-chloroacetyl)piperidine-3-carboxamide
CID 9115268
1-(2-bromobenzoyl)piperidine-3-carboxamide
CID 24692766
1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8548728
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 9335249
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
CID 97254802

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide (CID 8616170) is (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)C1.
What is the InChIKey of (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide?
The InChIKey is IVIBJAAKLCTIJQ-AWEZNQCLSA-P. The full InChI is InChI=1S/C17H25N5O2/c18-17(24)14-4-3-7-22(12-14)16(23)13-20-8-10-21(11-9-20)15-5-1-2-6-19-15/h1-2,5-6,14H,3-4,7-13H2,(H2,18,24)/p+2/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide?
(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 333.44 g/mol, XLogP of -2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 8616170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).