(2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide

C25H32N4O3 — CID 154856977

IUPAC(2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide
SMILESC[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NCc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H32N4O3/c1-19-24(29(23(30)18-32-19)17-21-5-3-2-4-6-21)25(31)27-15-20-7-9-22(10-8-20)16-28-13-11-26-12-14-28/h2-10,19,24,26H,11-18H2,1H3,(H,27,31)/t19-,24+/m1/s1
InChIKeyYSUYTRQEVDACIW-DVECYGJZSA-N
MW436.56 g/mol
LogP1.52
Rot. Bonds7

About (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide

(2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide (PubChem CID 154856977) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide
PubChem CID154856977
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide
SMILESC[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NCc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H32N4O3/c1-19-24(29(23(30)18-32-19)17-21-5-3-2-4-6-21)25(31)27-15-20-7-9-22(10-8-20)16-28-13-11-26-12-14-28/h2-10,19,24,26H,11-18H2,1H3,(H,27,31)/t19-,24+/m1/s1
InChIKeyYSUYTRQEVDACIW-DVECYGJZSA-N
XLogP1.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide?
The IUPAC name of (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide (CID 154856977) is (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide is C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NCc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide?
The InChIKey is YSUYTRQEVDACIW-DVECYGJZSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-19-24(29(23(30)18-32-19)17-21-5-3-2-4-6-21)25(31)27-15-20-7-9-22(10-8-20)16-28-13-11-26-12-14-28/h2-10,19,24,26H,11-18H2,1H3,(H,27,31)/t19-,24+/m1/s1.
What are the key properties of (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide?
(2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-2-methyl-5-oxo-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide is sourced from PubChem (CID 154856977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).