2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C42H55BrN6O6 — CID 158804700

IUPAC2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1ccc(OCc2ccccc2)cn1.CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C21H27N3O3.C12H10BrNO.C9H18N2O2/c1-21(2,3)27-20(25)24-13-11-23(12-14-24)19-10-9-18(15-22-19)26-16-17-7-5-4-6-8-17;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-10,15H,11-14,16H2,1-3H3;1-8H,9H2;10H,4-7H2,1-3H3
InChIKeyITXUFPMATZDPKT-UHFFFAOYSA-N
MW819.84 g/mol
LogP7.97
Rot. Bonds7

About 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 158804700) has the molecular formula C42H55BrN6O6 and a molecular weight of 819.84 g/mol. Its IUPAC name is 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID158804700
Molecular FormulaC42H55BrN6O6
Molecular Weight819.84 g/mol
Exact Mass818.34
IUPAC Name2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1ccc(OCc2ccccc2)cn1.CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C21H27N3O3.C12H10BrNO.C9H18N2O2/c1-21(2,3)27-20(25)24-13-11-23(12-14-24)19-10-9-18(15-22-19)26-16-17-7-5-4-6-8-17;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-10,15H,11-14,16H2,1-3H3;1-8H,9H2;10H,4-7H2,1-3H3
InChIKeyITXUFPMATZDPKT-UHFFFAOYSA-N
XLogP7.97
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.84
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
CID 157389553
tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 58456721
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl] carbamate
CID 67376976
4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158974779
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 158804700) is 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is Brc1ccc(OCc2ccccc2)cn1.CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.
What is the InChIKey of 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is ITXUFPMATZDPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.C12H10BrNO.C9H18N2O2/c1-21(2,3)27-20(25)24-13-11-23(12-14-24)19-10-9-18(15-22-19)26-16-17-7-5-4-6-8-17;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-10,15H,11-14,16H2,1-3H3;1-8H,9H2;10H,4-7H2,1-3H3.
What are the key properties of 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 819.84 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 158804700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).