4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one

C22H28N2O3 — CID 110644969

IUPAC4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one
SMILESCOc1ccc(C2C(=O)NCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O3/c1-27-18-4-2-17(3-5-18)19-20(25)23-6-7-24(19)21(26)22-11-14-8-15(12-22)10-16(9-14)13-22/h2-5,14-16,19H,6-13H2,1H3,(H,23,25)
InChIKeyROOJVXNQZPYBOK-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.91
Rot. Bonds3

About 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one

4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one (PubChem CID 110644969) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one
PubChem CID110644969
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one
SMILESCOc1ccc(C2C(=O)NCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O3/c1-27-18-4-2-17(3-5-18)19-20(25)23-6-7-24(19)21(26)22-11-14-8-15(12-22)10-16(9-14)13-22/h2-5,14-16,19H,6-13H2,1H3,(H,23,25)
InChIKeyROOJVXNQZPYBOK-UHFFFAOYSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one?
The IUPAC name of 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one (CID 110644969) is 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one.
What is the SMILES notation for 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one?
The canonical SMILES for 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one is COc1ccc(C2C(=O)NCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one?
The InChIKey is ROOJVXNQZPYBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-27-18-4-2-17(3-5-18)19-20(25)23-6-7-24(19)21(26)22-11-14-8-15(12-22)10-16(9-14)13-22/h2-5,14-16,19H,6-13H2,1H3,(H,23,25).
What are the key properties of 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one?
4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one is sourced from PubChem (CID 110644969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).