ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate

C27H35N5O4 — CID 118263904

IUPACethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc3cc(C)ccc3nc2N2CCC(NC3CCCCC3)C(CO)C2)n1
InChIInChI=1S/C27H35N5O4/c1-3-35-27(34)24-30-26(36-31-24)21-14-18-13-17(2)9-10-22(18)29-25(21)32-12-11-23(19(15-32)16-33)28-20-7-5-4-6-8-20/h9-10,13-14,19-20,23,28,33H,3-8,11-12,15-16H2,1-2H3
InChIKeyLEWGVSZOLJKKSJ-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.88
Rot. Bonds7

About ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 118263904) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID118263904
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Nameethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc3cc(C)ccc3nc2N2CCC(NC3CCCCC3)C(CO)C2)n1
InChIInChI=1S/C27H35N5O4/c1-3-35-27(34)24-30-26(36-31-24)21-14-18-13-17(2)9-10-22(18)29-25(21)32-12-11-23(19(15-32)16-33)28-20-7-5-4-6-8-20/h9-10,13-14,19-20,23,28,33H,3-8,11-12,15-16H2,1-2H3
InChIKeyLEWGVSZOLJKKSJ-UHFFFAOYSA-N
XLogP3.88
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate (CID 118263904) is ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc3cc(C)ccc3nc2N2CCC(NC3CCCCC3)C(CO)C2)n1.
What is the InChIKey of ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is LEWGVSZOLJKKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-3-35-27(34)24-30-26(36-31-24)21-14-18-13-17(2)9-10-22(18)29-25(21)32-12-11-23(19(15-32)16-33)28-20-7-5-4-6-8-20/h9-10,13-14,19-20,23,28,33H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinolin-3-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 118263904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).