(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide

C26H39N3O5 — CID 177003816

IUPAC(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide
SMILESCN1CCO[C@H](C(=O)N[C@H]2CCCN[C@H]2COC2CCC(c3ccccc3OCC=O)CC2)C1
InChIInChI=1S/C26H39N3O5/c1-29-13-15-32-25(17-29)26(31)28-22-6-4-12-27-23(22)18-34-20-10-8-19(9-11-20)21-5-2-3-7-24(21)33-16-14-30/h2-3,5,7,14,19-20,22-23,25,27H,4,6,8-13,15-18H2,1H3,(H,28,31)/t19?,20?,22-,23-,25-/m0/s1
InChIKeyVXEJJHZBYZUDEG-ULZOVNINSA-N
MW473.61 g/mol
LogP1.87
Rot. Bonds9

About (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide

(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide (PubChem CID 177003816) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide
PubChem CID177003816
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide
SMILESCN1CCO[C@H](C(=O)N[C@H]2CCCN[C@H]2COC2CCC(c3ccccc3OCC=O)CC2)C1
InChIInChI=1S/C26H39N3O5/c1-29-13-15-32-25(17-29)26(31)28-22-6-4-12-27-23(22)18-34-20-10-8-19(9-11-20)21-5-2-3-7-24(21)33-16-14-30/h2-3,5,7,14,19-20,22-23,25,27H,4,6,8-13,15-18H2,1H3,(H,28,31)/t19?,20?,22-,23-,25-/m0/s1
InChIKeyVXEJJHZBYZUDEG-ULZOVNINSA-N
XLogP1.87
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide (CID 177003816) is (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide is CN1CCO[C@H](C(=O)N[C@H]2CCCN[C@H]2COC2CCC(c3ccccc3OCC=O)CC2)C1.
What is the InChIKey of (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide?
The InChIKey is VXEJJHZBYZUDEG-ULZOVNINSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-29-13-15-32-25(17-29)26(31)28-22-6-4-12-27-23(22)18-34-20-10-8-19(9-11-20)21-5-2-3-7-24(21)33-16-14-30/h2-3,5,7,14,19-20,22-23,25,27H,4,6,8-13,15-18H2,1H3,(H,28,31)/t19?,20?,22-,23-,25-/m0/s1.
What are the key properties of (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide?
(2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide has a molecular weight of 473.61 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]morpholine-2-carboxamide is sourced from PubChem (CID 177003816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).