(2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate

C24H31BrN4O3 — CID 68845267

IUPAC(2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Br)cn3)cc2)CC[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C24H31BrN4O3/c1-17-15-28(12-13-29(17,23(31)32)24(2,3)4)16-18-6-9-20(10-7-18)27(5)22(30)21-11-8-19(25)14-26-21/h6-11,14,17H,12-13,15-16H2,1-5H3/t17-,29?/m0/s1
InChIKeyZZGARJHQFCVHCA-PLKGVSPESA-N
MW503.44 g/mol
LogP3.28
Rot. Bonds4

About (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate

(2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate (PubChem CID 68845267) has the molecular formula C24H31BrN4O3 and a molecular weight of 503.44 g/mol. Its IUPAC name is (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
PubChem CID68845267
Molecular FormulaC24H31BrN4O3
Molecular Weight503.44 g/mol
Exact Mass502.16
IUPAC Name(2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Br)cn3)cc2)CC[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C24H31BrN4O3/c1-17-15-28(12-13-29(17,23(31)32)24(2,3)4)16-18-6-9-20(10-7-18)27(5)22(30)21-11-8-19(25)14-26-21/h6-11,14,17H,12-13,15-16H2,1-5H3/t17-,29?/m0/s1
InChIKeyZZGARJHQFCVHCA-PLKGVSPESA-N
XLogP3.28
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-tert-butyl-2-methyl-4-[[4-[methyl-[5-(2-methyl-4-pyridinyl)pyridine-2-carbonyl]amino]phenyl]methyl]piperazin-1-ium-1-carboxylic acid
CID 68845330
(2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68841425
(2S)-1-tert-butyl-4-[[4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68876809
tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262228
(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid
CID 69261350
6-[(4-ethylphenyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 62004228
5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide
CID 76979547
tert-butyl (2S)-4-[[4-[[5-(3-cyanophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262195
(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68844504
N,2,6-trimethyl-N-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 143600558
(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
CID 67526097
5-bromo-N-[2-(dimethylamino)ethyl]-N-methylpyridine-2-carboxamide
CID 59392699

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
The IUPAC name of (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate (CID 68845267) is (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate.
What is the SMILES notation for (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
The canonical SMILES for (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Br)cn3)cc2)CC[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
The InChIKey is ZZGARJHQFCVHCA-PLKGVSPESA-N. The full InChI is InChI=1S/C24H31BrN4O3/c1-17-15-28(12-13-29(17,23(31)32)24(2,3)4)16-18-6-9-20(10-7-18)27(5)22(30)21-11-8-19(25)14-26-21/h6-11,14,17H,12-13,15-16H2,1-5H3/t17-,29?/m0/s1.
What are the key properties of (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
(2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate has a molecular weight of 503.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-[(5-bromopyridine-2-carbonyl)-methylamino]phenyl]methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate is sourced from PubChem (CID 68845267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).