3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate

C29H43BrN5O4+ — CID 159462172

IUPAC3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate
SMILESBrc1cccnc1.CC(C)(C)OC(=O)N1CCN(c2cccnc2)CC1.CC(C)(C)OC(=O)N1C[CH+]CCC1
InChIInChI=1S/C14H21N3O2.C10H18NO2.C5H4BrN/c1-14(2,3)19-13(18)17-9-7-16(8-10-17)12-5-4-6-15-11-12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;6-5-2-1-3-7-4-5/h4-6,11H,7-10H2,1-3H3;5H,4,6-8H2,1-3H3;1-4H/q;+1;
InChIKeyLUSMJZTYQWAGDL-UHFFFAOYSA-N
MW605.60 g/mol
LogP6.20
Rot. Bonds1

About 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate

3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate (PubChem CID 159462172) has the molecular formula C29H43BrN5O4+ and a molecular weight of 605.60 g/mol. Its IUPAC name is 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate.

Molecular Properties

Compound Name3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate
PubChem CID159462172
Molecular FormulaC29H43BrN5O4+
Molecular Weight605.60 g/mol
Exact Mass604.25
IUPAC Name3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate
SMILESBrc1cccnc1.CC(C)(C)OC(=O)N1CCN(c2cccnc2)CC1.CC(C)(C)OC(=O)N1C[CH+]CCC1
InChIInChI=1S/C14H21N3O2.C10H18NO2.C5H4BrN/c1-14(2,3)19-13(18)17-9-7-16(8-10-17)12-5-4-6-15-11-12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;6-5-2-1-3-7-4-5/h4-6,11H,7-10H2,1-3H3;5H,4,6-8H2,1-3H3;1-4H/q;+1;
InChIKeyLUSMJZTYQWAGDL-UHFFFAOYSA-N
XLogP6.20
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87692529
tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate
CID 118262464
tert-butyl N-(6-bromo-3-pyridinyl)-N-(3-fluoropropyl)carbamate
CID 118577136
tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 134357753
tert-butyl (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 140850850
tert-butyl (3S,4R)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 140957127
tert-butyl (3R)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 146962165
tert-butyl N-[(5-bromopyridin-2-yl)methyl]-N-[2-(trifluoromethyl)pyridin-4-yl]carbamate
CID 149648317
Tert-butyl 4-[[(5-bromo-3-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 153656052
tert-butyl N-(6-bromopyridin-3-yl)-N-[3-(4,4-difluoropiperidin-1-yl)propyl]carbamate
CID 155631533
5-Bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 158058704

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate?
The IUPAC name of 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate (CID 159462172) is 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate.
What is the SMILES notation for 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate?
The canonical SMILES for 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate is Brc1cccnc1.CC(C)(C)OC(=O)N1CCN(c2cccnc2)CC1.CC(C)(C)OC(=O)N1C[CH+]CCC1.
What is the InChIKey of 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate?
The InChIKey is LUSMJZTYQWAGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C10H18NO2.C5H4BrN/c1-14(2,3)19-13(18)17-9-7-16(8-10-17)12-5-4-6-15-11-12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;6-5-2-1-3-7-4-5/h4-6,11H,7-10H2,1-3H3;5H,4,6-8H2,1-3H3;1-4H/q;+1;.
What are the key properties of 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate?
3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate has a molecular weight of 605.60 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate;tert-butyl 3,4,5,6-tetrahydro-2H-pyridin-5-ylium-1-carboxylate is sourced from PubChem (CID 159462172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).