(2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide

C16H22N5O3+ — CID 9423865

IUPAC(2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide
SMILESO=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CC[NH2+]1
InChIInChI=1S/C16H21N5O3/c22-14-12(4-2-6-19-14)20-15(23)13-10-21(8-7-18-13)16(24)11-3-1-5-17-9-11/h1,3,5,9,12-13,18H,2,4,6-8,10H2,(H,19,22)(H,20,23)/p+1/t12-,13-/m0/s1
InChIKeyFZIOAHNPPKXAOH-STQMWFEESA-O
MW332.38 g/mol
LogP-2.14
Rot. Bonds3

About (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide

(2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide (PubChem CID 9423865) has the molecular formula C16H22N5O3+ and a molecular weight of 332.38 g/mol. Its IUPAC name is (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide
PubChem CID9423865
Molecular FormulaC16H22N5O3+
Molecular Weight332.38 g/mol
Exact Mass332.17
IUPAC Name(2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide
SMILESO=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CC[NH2+]1
InChIInChI=1S/C16H21N5O3/c22-14-12(4-2-6-19-14)20-15(23)13-10-21(8-7-18-13)16(24)11-3-1-5-17-9-11/h1,3,5,9,12-13,18H,2,4,6-8,10H2,(H,19,22)(H,20,23)/p+1/t12-,13-/m0/s1
InChIKeyFZIOAHNPPKXAOH-STQMWFEESA-O
XLogP-2.14
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-N-(2-oxopiperidin-3-yl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 73139587
(2R)-4-benzoyl-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 162802444
(2R)-1-(cyclohexanecarbonyl)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 7674390
(2S)-1-[4-(dimethylamino)benzoyl]-N-[(3R)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 163118923
(2R)-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 162806644
4-(1-methylpyrrole-2-carbonyl)-N-(2-oxopiperidin-3-yl)-1-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 78524153
(2S)-1-acetyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)piperazine-2-carboxamide
CID 11912338
(2S)-4-(3-fluorobenzoyl)-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyrazine-2-carbonyl)piperazine-2-carboxamide
CID 162885419
(2R)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyrimidine-5-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 11912359
(2S)-1-benzoyl-N-[(3S)-2-oxopiperidin-3-yl]-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxamide
CID 11912588
(2R)-N-[(3R)-2-oxopiperidin-3-yl]-1-(pyrimidine-5-carbonyl)-4-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 162814732
4-[4-(dimethylamino)benzoyl]-N-(2-oxopiperidin-3-yl)-1-(pyrazine-2-carbonyl)piperazine-2-carboxamide
CID 78520017

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide (CID 9423865) is (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide is O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CC[NH2+]1.
What is the InChIKey of (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide?
The InChIKey is FZIOAHNPPKXAOH-STQMWFEESA-O. The full InChI is InChI=1S/C16H21N5O3/c22-14-12(4-2-6-19-14)20-15(23)13-10-21(8-7-18-13)16(24)11-3-1-5-17-9-11/h1,3,5,9,12-13,18H,2,4,6-8,10H2,(H,19,22)(H,20,23)/p+1/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide?
(2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide has a molecular weight of 332.38 g/mol, XLogP of -2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazin-1-ium-2-carboxamide is sourced from PubChem (CID 9423865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).