[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

C24H30N4O4 — CID 46684823

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1C
InChIInChI=1S/C24H30N4O4/c1-17-13-21(18(2)28(17)9-4-12-31-3)22(29)16-32-24(30)20-7-10-27(11-8-20)23-6-5-19(14-25)15-26-23/h5-6,13,15,20H,4,7-12,16H2,1-3H3
InChIKeyRFKGRVIMFOASDA-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.05
Rot. Bonds9

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 46684823) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
PubChem CID46684823
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1C
InChIInChI=1S/C24H30N4O4/c1-17-13-21(18(2)28(17)9-4-12-31-3)22(29)16-32-24(30)20-7-10-27(11-8-20)23-6-5-19(14-25)15-26-23/h5-6,13,15,20H,4,7-12,16H2,1-3H3
InChIKeyRFKGRVIMFOASDA-UHFFFAOYSA-N
XLogP3.05
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55382049
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 46685044
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639028
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2548906
2-(2-fluorophenoxy)ethyl 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 30124902
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 46685091
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999379
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644801
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327113
ethyl 1-(5-cyano-2-pyridinyl)piperidine-3-carboxylate
CID 24704715
1-(5-cyano-2-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 47135971

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (CID 46684823) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is COCCCn1c(C)cc(C(=O)COC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is RFKGRVIMFOASDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-17-13-21(18(2)28(17)9-4-12-31-3)22(29)16-32-24(30)20-7-10-27(11-8-20)23-6-5-19(14-25)15-26-23/h5-6,13,15,20H,4,7-12,16H2,1-3H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 46684823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).