4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide

C24H29N3O5 — CID 11719112

IUPAC4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c(OC)c1
InChIInChI=1S/C24H29N3O5/c1-16-15-26(24(30)18-8-6-5-7-9-18)12-13-27(16)23(29)17(2)32-20-11-10-19(22(28)25-3)14-21(20)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyOQRSXFNMNAQFEB-SJORKVTESA-N
MW439.51 g/mol
LogP2.20
Rot. Bonds6

About 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide

4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide (PubChem CID 11719112) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide
PubChem CID11719112
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c(OC)c1
InChIInChI=1S/C24H29N3O5/c1-16-15-26(24(30)18-8-6-5-7-9-18)12-13-27(16)23(29)17(2)32-20-11-10-19(22(28)25-3)14-21(20)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyOQRSXFNMNAQFEB-SJORKVTESA-N
XLogP2.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide (CID 11719112) is 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c(OC)c1.
What is the InChIKey of 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide?
The InChIKey is OQRSXFNMNAQFEB-SJORKVTESA-N. The full InChI is InChI=1S/C24H29N3O5/c1-16-15-26(24(30)18-8-6-5-7-9-18)12-13-27(16)23(29)17(2)32-20-11-10-19(22(28)25-3)14-21(20)31-4/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,25,28)/t16-,17+/m1/s1.
What are the key properties of 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide?
4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide has a molecular weight of 439.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 11719112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).