(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one

C23H35N3O4 — CID 98954832

IUPAC(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](C(C)C)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C23H35N3O4/c1-16(2)21(26-14-17(3)30-18(4)15-26)23(28)25-12-10-24(11-13-25)22(27)19-6-8-20(29-5)9-7-19/h6-9,16-18,21H,10-15H2,1-5H3/t17-,18+,21-/m1/s1
InChIKeyKTRQWERWMXIXCI-LVCYWYKZSA-N
MW417.55 g/mol
LogP2.11
Rot. Bonds5

About (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one

(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 98954832) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID98954832
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](C(C)C)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C23H35N3O4/c1-16(2)21(26-14-17(3)30-18(4)15-26)23(28)25-12-10-24(11-13-25)22(27)19-6-8-20(29-5)9-7-19/h6-9,16-18,21H,10-15H2,1-5H3/t17-,18+,21-/m1/s1
InChIKeyKTRQWERWMXIXCI-LVCYWYKZSA-N
XLogP2.11
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 95142907
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-[(2R)-2-methylmorpholin-4-yl]butan-1-one
CID 124826397
[2-(1-aminoethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 81484356
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(4-methoxyphenyl)methanone
CID 102938451
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
(4-methoxyphenyl)-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053460

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one (CID 98954832) is (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one is COc1ccc(C(=O)N2CCN(C(=O)[C@@H](C(C)C)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1.
What is the InChIKey of (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is KTRQWERWMXIXCI-LVCYWYKZSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-16(2)21(26-14-17(3)30-18(4)15-26)23(28)25-12-10-24(11-13-25)22(27)19-6-8-20(29-5)9-7-19/h6-9,16-18,21H,10-15H2,1-5H3/t17-,18+,21-/m1/s1.
What are the key properties of (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one?
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 417.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 98954832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).