1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one

C23H33N3O3 — CID 166193469

IUPAC1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(C)cc(N2CCC(C(=O)N3CCC(CN4CCOCC4)CC3)C2=O)c1
InChIInChI=1S/C23H33N3O3/c1-17-13-18(2)15-20(14-17)26-8-5-21(23(26)28)22(27)25-6-3-19(4-7-25)16-24-9-11-29-12-10-24/h13-15,19,21H,3-12,16H2,1-2H3
InChIKeyQPEOSSCJWPBYIW-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.23
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one

1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 166193469) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID166193469
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(C)cc(N2CCC(C(=O)N3CCC(CN4CCOCC4)CC3)C2=O)c1
InChIInChI=1S/C23H33N3O3/c1-17-13-18(2)15-20(14-17)26-8-5-21(23(26)28)22(27)25-6-3-19(4-7-25)16-24-9-11-29-12-10-24/h13-15,19,21H,3-12,16H2,1-2H3
InChIKeyQPEOSSCJWPBYIW-UHFFFAOYSA-N
XLogP2.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 166193469) is 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one is Cc1cc(C)cc(N2CCC(C(=O)N3CCC(CN4CCOCC4)CC3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QPEOSSCJWPBYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17-13-18(2)15-20(14-17)26-8-5-21(23(26)28)22(27)25-6-3-19(4-7-25)16-24-9-11-29-12-10-24/h13-15,19,21H,3-12,16H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one?
1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 399.54 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 166193469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).