1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine

C16H25N5O2 — CID 95309066

IUPAC1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
SMILESCN1CCCC[C@H]1CN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N5O2/c1-18-8-3-2-5-14(18)13-19-9-11-20(12-10-19)16-15(21(22)23)6-4-7-17-16/h4,6-7,14H,2-3,5,8-13H2,1H3/t14-/m0/s1
InChIKeyLPRPRHCCVFIJEA-AWEZNQCLSA-N
MW319.41 g/mol
LogP1.60
Rot. Bonds4

About 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine

1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 95309066) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID95309066
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
SMILESCN1CCCC[C@H]1CN1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N5O2/c1-18-8-3-2-5-14(18)13-19-9-11-20(12-10-19)16-15(21(22)23)6-4-7-17-16/h4,6-7,14H,2-3,5,8-13H2,1H3/t14-/m0/s1
InChIKeyLPRPRHCCVFIJEA-AWEZNQCLSA-N
XLogP1.60
TPSA65.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.60
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-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine (CID 95309066) is 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine is CN1CCCC[C@H]1CN1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is LPRPRHCCVFIJEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-18-8-3-2-5-14(18)13-19-9-11-20(12-10-19)16-15(21(22)23)6-4-7-17-16/h4,6-7,14H,2-3,5,8-13H2,1H3/t14-/m0/s1.
What are the key properties of 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine?
1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 319.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 95309066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).