[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C27H36N4O4 — CID 55479377

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H36N4O4/c32-24(30-10-8-29(9-11-30)23-5-1-2-6-28-23)18-35-25(33)22-4-3-7-31(22)26(34)27-15-19-12-20(16-27)14-21(13-19)17-27/h1-2,5-6,19-22H,3-4,7-18H2
InChIKeyPWGUUJGFWRGPSN-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.48
Rot. Bonds5

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55479377) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55479377
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H36N4O4/c32-24(30-10-8-29(9-11-30)23-5-1-2-6-28-23)18-35-25(33)22-4-3-7-31(22)26(34)27-15-19-12-20(16-27)14-21(13-19)17-27/h1-2,5-6,19-22H,3-4,7-18H2
InChIKeyPWGUUJGFWRGPSN-UHFFFAOYSA-N
XLogP2.48
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55935852
2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8513676
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794321
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 110854887
2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24649931
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55481645
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794326
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55561865
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55479377) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccn2)CC1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PWGUUJGFWRGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c32-24(30-10-8-29(9-11-30)23-5-1-2-6-28-23)18-35-25(33)22-4-3-7-31(22)26(34)27-15-19-12-20(16-27)14-21(13-19)17-27/h1-2,5-6,19-22H,3-4,7-18H2.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55479377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).