methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate

C22H32BrN3O5 — CID 139324379

IUPACmethyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NCCC(C(C)OC(C)=O)N(C(C)=O)C1CCCCC1
InChIInChI=1S/C22H32BrN3O5/c1-14(31-16(3)28)20(26(15(2)27)18-8-6-5-7-9-18)10-11-24-21-19(22(29)30-4)12-17(23)13-25-21/h12-14,18,20H,5-11H2,1-4H3,(H,24,25)
InChIKeyVHFLNAIYNUSNPM-UHFFFAOYSA-N
MW498.42 g/mol
LogP3.93
Rot. Bonds9

About methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate

methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate (PubChem CID 139324379) has the molecular formula C22H32BrN3O5 and a molecular weight of 498.42 g/mol. Its IUPAC name is methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate
PubChem CID139324379
Molecular FormulaC22H32BrN3O5
Molecular Weight498.42 g/mol
Exact Mass497.15
IUPAC Namemethyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NCCC(C(C)OC(C)=O)N(C(C)=O)C1CCCCC1
InChIInChI=1S/C22H32BrN3O5/c1-14(31-16(3)28)20(26(15(2)27)18-8-6-5-7-9-18)10-11-24-21-19(22(29)30-4)12-17(23)13-25-21/h12-14,18,20H,5-11H2,1-4H3,(H,24,25)
InChIKeyVHFLNAIYNUSNPM-UHFFFAOYSA-N
XLogP3.93
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
CID 144576044
methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
CID 139324896
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone
CID 139324426
methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate
CID 139324449
5-bromo-N-cycloheptyl-2-(propylamino)pyridine-3-carboxamide
CID 63501657
methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate
CID 144575420
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
5-bromo-N-cyclobutyl-2-(propylamino)pyridine-3-carboxamide
CID 62414263
N-(1-aminoethylidene)-5-bromo-2-[3-(cyclohexylamino)pentylamino]pyridine-3-carboxamide
CID 139324712
methyl 5-bromo-2-propan-2-ylpyridine-3-carboxylate
CID 131443087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate?
The IUPAC name of methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate (CID 139324379) is methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1NCCC(C(C)OC(C)=O)N(C(C)=O)C1CCCCC1.
What is the InChIKey of methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate?
The InChIKey is VHFLNAIYNUSNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O5/c1-14(31-16(3)28)20(26(15(2)27)18-8-6-5-7-9-18)10-11-24-21-19(22(29)30-4)12-17(23)13-25-21/h12-14,18,20H,5-11H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate?
methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate has a molecular weight of 498.42 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 139324379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).