(2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate

C22H30N4O4 — CID 154293765

IUPAC(2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)ON3CCC(=O)C3=O)CC2)cccc1N1CCCCC1
InChIInChI=1S/C22H30N4O4/c1-17-18(6-5-7-19(17)24-9-3-2-4-10-24)16-23-12-14-25(15-13-23)22(29)30-26-11-8-20(27)21(26)28/h5-7H,2-4,8-16H2,1H3
InChIKeyMBGMLJLDCJZYEP-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.96
Rot. Bonds4

About (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate

(2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 154293765) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID154293765
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)ON3CCC(=O)C3=O)CC2)cccc1N1CCCCC1
InChIInChI=1S/C22H30N4O4/c1-17-18(6-5-7-19(17)24-9-3-2-4-10-24)16-23-12-14-25(15-13-23)22(29)30-26-11-8-20(27)21(26)28/h5-7H,2-4,8-16H2,1H3
InChIKeyMBGMLJLDCJZYEP-UHFFFAOYSA-N
XLogP1.96
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[[2-methyl-3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 121339066
(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71744530
tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine
CID 174747140
1-[3-(bromomethyl)-2-methylphenyl]piperidine
CID 121004063
1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 43509104
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
2-[(2-methyl-3-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154131371
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 123152303
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074

Frequently Asked Questions

What is the IUPAC name of (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 154293765) is (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)ON3CCC(=O)C3=O)CC2)cccc1N1CCCCC1.
What is the InChIKey of (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is MBGMLJLDCJZYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-17-18(6-5-7-19(17)24-9-3-2-4-10-24)16-23-12-14-25(15-13-23)22(29)30-26-11-8-20(27)21(26)28/h5-7H,2-4,8-16H2,1H3.
What are the key properties of (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
(2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioxopyrrolidin-1-yl) 4-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 154293765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).