(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

C17H26N6O2 — CID 155532305

IUPAC(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(N3CCCCC3)nc2)C1
InChIInChI=1S/C17H26N6O2/c24-16(25)15-6-13(7-18-12-15)10-21-22-11-14-8-19-17(20-9-14)23-4-2-1-3-5-23/h8-9,11,13,15,18,21H,1-7,10,12H2,(H,24,25)/b22-11+/t13-,15+/m0/s1
InChIKeySVWBZRMTBNCLIE-VBOCIMTHSA-N
MW346.44 g/mol
LogP0.70
Rot. Bonds6

About (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155532305) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155532305
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(N3CCCCC3)nc2)C1
InChIInChI=1S/C17H26N6O2/c24-16(25)15-6-13(7-18-12-15)10-21-22-11-14-8-19-17(20-9-14)23-4-2-1-3-5-23/h8-9,11,13,15,18,21H,1-7,10,12H2,(H,24,25)/b22-11+/t13-,15+/m0/s1
InChIKeySVWBZRMTBNCLIE-VBOCIMTHSA-N
XLogP0.70
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155532305) is (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(N3CCCCC3)nc2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is SVWBZRMTBNCLIE-VBOCIMTHSA-N. The full InChI is InChI=1S/C17H26N6O2/c24-16(25)15-6-13(7-18-12-15)10-21-22-11-14-8-19-17(20-9-14)23-4-2-1-3-5-23/h8-9,11,13,15,18,21H,1-7,10,12H2,(H,24,25)/b22-11+/t13-,15+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 346.44 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155532305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).