(3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C25H32N4O3 — CID 126417175

IUPAC(3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccnc3)cc2)C[C@H](C)O1
InChIInChI=1S/C25H32N4O3/c1-18-15-28(16-19(2)32-18)17-24(30)29-12-11-27(3)25(31)23(29)13-20-6-8-21(9-7-20)22-5-4-10-26-14-22/h4-10,14,18-19,23H,11-13,15-17H2,1-3H3/t18-,19+,23-/m1/s1
InChIKeyPRTBAUBOHHBVDF-SELNLUPBSA-N
MW436.56 g/mol
LogP2.07
Rot. Bonds5

About (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 126417175) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID126417175
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccnc3)cc2)C[C@H](C)O1
InChIInChI=1S/C25H32N4O3/c1-18-15-28(16-19(2)32-18)17-24(30)29-12-11-27(3)25(31)23(29)13-20-6-8-21(9-7-20)22-5-4-10-26-14-22/h4-10,14,18-19,23H,11-13,15-17H2,1-3H3/t18-,19+,23-/m1/s1
InChIKeyPRTBAUBOHHBVDF-SELNLUPBSA-N
XLogP2.07
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 125025764
(3R)-1-methyl-4-(6-methyl-1H-indole-2-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124971061
(3R)-1-methyl-4-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124970385
4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250582
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
4-[2-(4-fluorophenyl)acetyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110088259
(3R)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one
CID 124949207
3-[2-[(2R)-4-ethyl-3-oxo-2-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 125010761
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055
2-(2,6-dimethylmorpholin-4-yl)-1-(4-phenylphenyl)ethanone
CID 82051054

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 126417175) is (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is C[C@@H]1CN(CC(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccnc3)cc2)C[C@H](C)O1.
What is the InChIKey of (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is PRTBAUBOHHBVDF-SELNLUPBSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-18-15-28(16-19(2)32-18)17-24(30)29-12-11-27(3)25(31)23(29)13-20-6-8-21(9-7-20)22-5-4-10-26-14-22/h4-10,14,18-19,23H,11-13,15-17H2,1-3H3/t18-,19+,23-/m1/s1.
What are the key properties of (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 436.56 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 126417175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).