methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate

C17H22N4O3 — CID 166187744

IUPACmethyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCNC(=O)c2ccc(C#N)cn2)CC1
InChIInChI=1S/C17H22N4O3/c1-24-17(23)14-5-9-21(10-6-14)8-2-7-19-16(22)15-4-3-13(11-18)12-20-15/h3-4,12,14H,2,5-10H2,1H3,(H,19,22)
InChIKeyBVWCZVMONHWJKJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.96
Rot. Bonds6

About methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate

methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate (PubChem CID 166187744) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate
PubChem CID166187744
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namemethyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCNC(=O)c2ccc(C#N)cn2)CC1
InChIInChI=1S/C17H22N4O3/c1-24-17(23)14-5-9-21(10-6-14)8-2-7-19-16(22)15-4-3-13(11-18)12-20-15/h3-4,12,14H,2,5-10H2,1H3,(H,19,22)
InChIKeyBVWCZVMONHWJKJ-UHFFFAOYSA-N
XLogP0.96
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
CID 63717300
5-cyano-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide
CID 63724069
5-cyano-N-(3-propoxypropyl)pyridine-2-carboxamide
CID 82942469
5-cyano-N-(3-methylsulfonylpropyl)pyridine-2-carboxamide
CID 63716783
5-cyano-N-(3-iodopropyl)pyridine-2-carboxamide
CID 114504454
5-cyano-N-[3-(diethylamino)propyl]pyridine-2-carboxamide
CID 63722909
5-cyano-N-(4-hydroxypentyl)pyridine-2-carboxamide
CID 107300157
N-(5-amino-5-oxopentyl)-5-cyanopyridine-2-carboxamide
CID 103896383
5-cyano-N-(cyclopentylmethyl)pyridine-2-carboxamide
CID 63718941
5-cyano-N-prop-2-ynylpyridine-2-carboxamide
CID 63717306
5-cyano-N-(2-propan-2-yloxyethyl)pyridine-2-carboxamide
CID 104578528
5-cyano-N-(3-hydroxy-4-methoxybutyl)pyridine-2-carboxamide
CID 103877415

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate (CID 166187744) is methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCCNC(=O)c2ccc(C#N)cn2)CC1.
What is the InChIKey of methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate?
The InChIKey is BVWCZVMONHWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-24-17(23)14-5-9-21(10-6-14)8-2-7-19-16(22)15-4-3-13(11-18)12-20-15/h3-4,12,14H,2,5-10H2,1H3,(H,19,22).
What are the key properties of methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate?
methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(5-cyanopyridine-2-carbonyl)amino]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 166187744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).