methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate

C21H31N5O4 — CID 21462674

IUPACmethyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate
SMILESCOC(=O)CCN(C(C)=O)N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H31N5O4/c1-17(27)26(12-7-20(28)30-2)25-10-5-18(6-11-25)21(29)24-15-13-23(14-16-24)19-3-8-22-9-4-19/h3-4,8-9,18H,5-7,10-16H2,1-2H3
InChIKeyZTCHJYDHZOCISJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP0.77
Rot. Bonds6

About methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate

methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate (PubChem CID 21462674) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate
PubChem CID21462674
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Namemethyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate
SMILESCOC(=O)CCN(C(C)=O)N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H31N5O4/c1-17(27)26(12-7-20(28)30-2)25-10-5-18(6-11-25)21(29)24-15-13-23(14-16-24)19-3-8-22-9-4-19/h3-4,8-9,18H,5-7,10-16H2,1-2H3
InChIKeyZTCHJYDHZOCISJ-UHFFFAOYSA-N
XLogP0.77
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[methyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate
CID 21462707
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoic acid
CID 21462701
[2-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl] propanoate;hydrochloride
CID 67598891
piperazin-1-yl-(1-pyridin-4-ylpiperidin-4-yl)methanone;trihydrochloride
CID 22721820
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
morpholin-4-yl-(1-pyridin-4-ylazetidin-3-yl)methanone
CID 163357808
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 165425496
methyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]cyclohexyl]oxyacetate
CID 139699368
bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
CID 67706366
ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate
CID 59047326

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate?
The IUPAC name of methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate (CID 21462674) is methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate?
The canonical SMILES for methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate is COC(=O)CCN(C(C)=O)N1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate?
The InChIKey is ZTCHJYDHZOCISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-17(27)26(12-7-20(28)30-2)25-10-5-18(6-11-25)21(29)24-15-13-23(14-16-24)19-3-8-22-9-4-19/h3-4,8-9,18H,5-7,10-16H2,1-2H3.
What are the key properties of methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate?
methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate has a molecular weight of 417.51 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate is sourced from PubChem (CID 21462674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).