[1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid

C16H24BrN5O4 — CID 175530249

IUPAC[1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC1(CC(C)(C)NC(=O)O)CCN(c2ncc(Br)c(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24BrN5O4/c1-15(2,20-14(23)24)9-16(3)4-6-21(7-5-16)13-12(22(25)26)11(18)10(17)8-19-13/h8,20H,4-7,9H2,1-3H3,(H2,18,19)(H,23,24)
InChIKeyFEALUMLQBZQRMG-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.38
Rot. Bonds5

About [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid

[1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175530249) has the molecular formula C16H24BrN5O4 and a molecular weight of 430.30 g/mol. Its IUPAC name is [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175530249
Molecular FormulaC16H24BrN5O4
Molecular Weight430.30 g/mol
Exact Mass429.10
IUPAC Name[1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCC1(CC(C)(C)NC(=O)O)CCN(c2ncc(Br)c(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24BrN5O4/c1-15(2,20-14(23)24)9-16(3)4-6-21(7-5-16)13-12(22(25)26)11(18)10(17)8-19-13/h8,20H,4-7,9H2,1-3H3,(H2,18,19)(H,23,24)
InChIKeyFEALUMLQBZQRMG-UHFFFAOYSA-N
XLogP3.38
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.38
H-Bond Donors ≤ 53
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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Related Compounds

tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 142403906
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
1-[5-(4-amino-3-bromo-5-nitrophenyl)pyrimidin-2-yl]-4-ethylpiperidine-4-carboxylic acid
CID 66981278
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407331
4-ethyl-1-(5-methyl-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
CID 66278705
[4-(4-ethyl-4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]hydrazine
CID 114045026
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035
1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115305468
[1-(3-bromo-5-chloro-2-pyridinyl)-4-methylpiperidin-4-yl]methanol
CID 100693917
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 80823756

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid (CID 175530249) is [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid is CC1(CC(C)(C)NC(=O)O)CCN(c2ncc(Br)c(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is FEALUMLQBZQRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O4/c1-15(2,20-14(23)24)9-16(3)4-6-21(7-5-16)13-12(22(25)26)11(18)10(17)8-19-13/h8,20H,4-7,9H2,1-3H3,(H2,18,19)(H,23,24).
What are the key properties of [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 430.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175530249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).