methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate

C20H19N3O4 — CID 71798987

IUPACmethyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1
InChIInChI=1S/C20H19N3O4/c1-26-20(25)15-6-4-14(5-7-15)19(24)23-11-8-17(9-12-23)27-18-16(13-21)3-2-10-22-18/h2-7,10,17H,8-9,11-12H2,1H3
InChIKeyROTDLODQXKQKGS-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.42
Rot. Bonds4

About methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate

methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate (PubChem CID 71798987) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate
PubChem CID71798987
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1
InChIInChI=1S/C20H19N3O4/c1-26-20(25)15-6-4-14(5-7-15)19(24)23-11-8-17(9-12-23)27-18-16(13-21)3-2-10-22-18/h2-7,10,17H,8-9,11-12H2,1H3
InChIKeyROTDLODQXKQKGS-UHFFFAOYSA-N
XLogP2.42
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US9546152, example 62
CID 74221626
US9546152, example 16
CID 74222326
US9546152, example 19
CID 74222402
Ethyl 6-[3-[[isopropyl-[4-(4-pyridyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 70686323
3-(5-(4-Isopropylpiperazine-1-carbonyl)pyridin-2-yloxy)benzonitrile
CID 24771304
US9546152, example 17
CID 74222327
US9546152, example 23
CID 74222406
US9546152, example 29
CID 74222492
2-Ethoxy-3-pyridinecarboxylic acid (4-methoxycarbonylphenyl)methyl ester
CID 2365237
Anabasine, derivative of
CID 2902985
4-[1-(4-Ethoxybenzoyl)piperidin-4-yl]pyridine
CID 16033080
Ethyl 3-(3-methoxybenzyl)-1-(3-pyridin-3-ylpropanoyl)piperidine-3-carboxylate
CID 16191208

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate (CID 71798987) is methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate?
The InChIKey is ROTDLODQXKQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-26-20(25)15-6-4-14(5-7-15)19(24)23-11-8-17(9-12-23)27-18-16(13-21)3-2-10-22-18/h2-7,10,17H,8-9,11-12H2,1H3.
What are the key properties of methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate has a molecular weight of 365.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 71798987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).