1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine

C16H24BrN5O3 — CID 166872823

IUPAC1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
SMILESCOc1nc(N2CCC(N3CCN(C)CC3)CC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24BrN5O3/c1-19-7-9-20(10-8-19)12-3-5-21(6-4-12)15-13(17)11-14(22(23)24)16(18-15)25-2/h11-12H,3-10H2,1-2H3
InChIKeyBSFWUCPOZBTGFC-UHFFFAOYSA-N
MW414.30 g/mol
LogP1.98
Rot. Bonds4

About 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine

1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine (PubChem CID 166872823) has the molecular formula C16H24BrN5O3 and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
PubChem CID166872823
Molecular FormulaC16H24BrN5O3
Molecular Weight414.30 g/mol
Exact Mass413.11
IUPAC Name1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
SMILESCOc1nc(N2CCC(N3CCN(C)CC3)CC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24BrN5O3/c1-19-7-9-20(10-8-19)12-3-5-21(6-4-12)15-13(17)11-14(22(23)24)16(18-15)25-2/h11-12H,3-10H2,1-2H3
InChIKeyBSFWUCPOZBTGFC-UHFFFAOYSA-N
XLogP1.98
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine (CID 166872823) is 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine is COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine?
The InChIKey is BSFWUCPOZBTGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O3/c1-19-7-9-20(10-8-19)12-3-5-21(6-4-12)15-13(17)11-14(22(23)24)16(18-15)25-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine?
1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine has a molecular weight of 414.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 166872823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).