tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C19H28BrN5O5 — CID 58515978

IUPACtert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCON(C)C(=O)c1cc(Br)c(CNC=O)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28BrN5O5/c1-19(2,3)30-18(28)25-8-6-24(7-9-25)16-13(17(27)23(4)29-5)10-14(20)15(22-16)11-21-12-26/h10,12H,6-9,11H2,1-5H3,(H,21,26)
InChIKeyYXLURBGINHPKPD-UHFFFAOYSA-N
MW486.37 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58515978) has the molecular formula C19H28BrN5O5 and a molecular weight of 486.37 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58515978
Molecular FormulaC19H28BrN5O5
Molecular Weight486.37 g/mol
Exact Mass485.13
IUPAC Nametert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCON(C)C(=O)c1cc(Br)c(CNC=O)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28BrN5O5/c1-19(2,3)30-18(28)25-8-6-24(7-9-25)16-13(17(27)23(4)29-5)10-14(20)15(22-16)11-21-12-26/h10,12H,6-9,11H2,1-5H3,(H,21,26)
InChIKeyYXLURBGINHPKPD-UHFFFAOYSA-N
XLogP1.78
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961
tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 172729728
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 53252484
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188
tert-butyl 4-(5-bromo-2-methoxy-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 155344815
tert-butyl 4-(5-bromo-3-hydrazinylpyrazin-2-yl)piperazine-1-carboxylate
CID 58447020
tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
CID 178002085
CID 178002085
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
CID 139415832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 58515978) is tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CON(C)C(=O)c1cc(Br)c(CNC=O)nc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YXLURBGINHPKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN5O5/c1-19(2,3)30-18(28)25-8-6-24(7-9-25)16-13(17(27)23(4)29-5)10-14(20)15(22-16)11-21-12-26/h10,12H,6-9,11H2,1-5H3,(H,21,26).
What are the key properties of tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 486.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58515978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).