tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate

About tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate

tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate (PubChem CID 130460072) has the molecular formula C26H34BrN5O4 and a molecular weight of 560.49 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate
PubChem CID	130460072
Molecular Formula	C26H34BrN5O4
Molecular Weight	560.49 g/mol
Exact Mass	559.18
IUPAC Name	tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate
SMILES	[H]/N=C/c1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChI	InChI=1S/C26H34BrN5O4/c1-15-10-16(2)30-24(34)21(15)14-29-23(33)19-11-17(27)12-22(20(19)13-28)31-18-6-8-32(9-7-18)25(35)36-26(3,4)5/h10-13,18,28,31H,6-9,14H2,1-5H3,(H,29,33)(H,30,34)/b28-13+
InChIKey	QLNWEQJMXNYJOA-XODNFHPESA-N
XLogP	4.49
TPSA	127.38 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate (CID 130460072) is tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate is [H]/N=C/c1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(Br)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate?

The InChIKey is QLNWEQJMXNYJOA-XODNFHPESA-N. The full InChI is InChI=1S/C26H34BrN5O4/c1-15-10-16(2)30-24(34)21(15)14-29-23(33)19-11-17(27)12-22(20(19)13-28)31-18-6-8-32(9-7-18)25(35)36-26(3,4)5/h10-13,18,28,31H,6-9,14H2,1-5H3,(H,29,33)(H,30,34)/b28-13+.

What are the key properties of tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate?

tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate has a molecular weight of 560.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 130460072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).