1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine

C17H27N5O2 — CID 133329738

IUPAC1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine
SMILESCc1cc(N2CCN(CC3CCCCN3C)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H27N5O2/c1-14-11-17(18-12-16(14)22(23)24)21-9-7-20(8-10-21)13-15-5-3-4-6-19(15)2/h11-12,15H,3-10,13H2,1-2H3
InChIKeyZUADQGPFASZITC-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.90
Rot. Bonds4

About 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine

1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine (PubChem CID 133329738) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine
PubChem CID133329738
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine
SMILESCc1cc(N2CCN(CC3CCCCN3C)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H27N5O2/c1-14-11-17(18-12-16(14)22(23)24)21-9-7-20(8-10-21)13-15-5-3-4-6-19(15)2/h11-12,15H,3-10,13H2,1-2H3
InChIKeyZUADQGPFASZITC-UHFFFAOYSA-N
XLogP1.90
TPSA65.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine?
The IUPAC name of 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine (CID 133329738) is 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine?
The canonical SMILES for 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine is Cc1cc(N2CCN(CC3CCCCN3C)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine?
The InChIKey is ZUADQGPFASZITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-14-11-17(18-12-16(14)22(23)24)21-9-7-20(8-10-21)13-15-5-3-4-6-19(15)2/h11-12,15H,3-10,13H2,1-2H3.
What are the key properties of 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine?
1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine has a molecular weight of 333.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-nitro-2-pyridinyl)-4-[(1-methylpiperidin-2-yl)methyl]piperazine is sourced from PubChem (CID 133329738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).