methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate

C17H24N4O3 — CID 126836782

IUPACmethyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C#N)ncc1N1CCN(CCOC(C)C)CC1
InChIInChI=1S/C17H24N4O3/c1-13(2)24-9-8-20-4-6-21(7-5-20)16-12-19-14(11-18)10-15(16)17(22)23-3/h10,12-13H,4-9H2,1-3H3
InChIKeyRXAPSOGIVLBJQD-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.29
Rot. Bonds6

About methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate

methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate (PubChem CID 126836782) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate
PubChem CID126836782
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Namemethyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C#N)ncc1N1CCN(CCOC(C)C)CC1
InChIInChI=1S/C17H24N4O3/c1-13(2)24-9-8-20-4-6-21(7-5-20)16-12-19-14(11-18)10-15(16)17(22)23-3/h10,12-13H,4-9H2,1-3H3
InChIKeyRXAPSOGIVLBJQD-UHFFFAOYSA-N
XLogP1.29
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate (CID 126836782) is methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate is COC(=O)c1cc(C#N)ncc1N1CCN(CCOC(C)C)CC1.
What is the InChIKey of methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate?
The InChIKey is RXAPSOGIVLBJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-13(2)24-9-8-20-4-6-21(7-5-20)16-12-19-14(11-18)10-15(16)17(22)23-3/h10,12-13H,4-9H2,1-3H3.
What are the key properties of methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate?
methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 126836782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).