methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate

C15H22N2O2 — CID 114198518

IUPACmethyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1CCCC(C)CC1
InChIInChI=1S/C15H22N2O2/c1-12-5-4-9-17(10-7-12)11-14-13(15(18)19-2)6-3-8-16-14/h3,6,8,12H,4-5,7,9-11H2,1-2H3
InChIKeyAGPZLZANDASTKC-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.49
Rot. Bonds3

About methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate

methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 114198518) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
PubChem CID114198518
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1CCCC(C)CC1
InChIInChI=1S/C15H22N2O2/c1-12-5-4-9-17(10-7-12)11-14-13(15(18)19-2)6-3-8-16-14/h3,6,8,12H,4-5,7,9-11H2,1-2H3
InChIKeyAGPZLZANDASTKC-UHFFFAOYSA-N
XLogP2.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-ethylpiperazin-1-yl)methyl]pyridine-3-carboxylate
CID 114198428
methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate
CID 114198478
methyl 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]pyridine-3-carboxylate
CID 114198822
methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
CID 114198562
4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974386
methyl 2-[(1-ethylpiperidin-3-yl)amino]pyridine-3-carboxylate
CID 62000109
2-[[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 95126453
2-(2-methoxyethoxy)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 60566725
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
3-[(4-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145932
methyl 2-[(4-methylcyclohexyl)methylamino]pyridine-3-carboxylate
CID 63243766

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate (CID 114198518) is methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CN1CCCC(C)CC1.
What is the InChIKey of methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is AGPZLZANDASTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-5-4-9-17(10-7-12)11-14-13(15(18)19-2)6-3-8-16-14/h3,6,8,12H,4-5,7,9-11H2,1-2H3.
What are the key properties of methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate?
methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 114198518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).