ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

C19H23BrN4O2 — CID 133360400

IUPACethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ncc(Br)cc3C)CC2)nc1
InChIInChI=1S/C19H23BrN4O2/c1-3-26-19(25)15-5-6-17(21-12-15)23-7-4-8-24(10-9-23)18-14(2)11-16(20)13-22-18/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyORWRQKJAWRSQCQ-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.44
Rot. Bonds4

About ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 133360400) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID133360400
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Nameethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(c3ncc(Br)cc3C)CC2)nc1
InChIInChI=1S/C19H23BrN4O2/c1-3-26-19(25)15-5-6-17(21-12-15)23-7-4-8-24(10-9-23)18-14(2)11-16(20)13-22-18/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyORWRQKJAWRSQCQ-UHFFFAOYSA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359447
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432
ethyl 6-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359464
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-[(4-ethoxy-2-methylphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56520201
ethyl 6-[4-[1-(4-methylphenyl)tetrazol-5-yl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359463

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 133360400) is ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(c3ncc(Br)cc3C)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is ORWRQKJAWRSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-3-26-19(25)15-5-6-17(21-12-15)23-7-4-8-24(10-9-23)18-14(2)11-16(20)13-22-18/h5-6,11-13H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 419.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133360400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).