5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one

C21H33N3O2 — CID 45168966

IUPAC5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(C3CCN(CC(C)(C)C)C3)CC2)c[nH]1
InChIInChI=1S/C21H33N3O2/c1-15-11-19(25)18(12-22-15)20(26)24-9-6-16(7-10-24)17-5-8-23(13-17)14-21(2,3)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H,22,25)
InChIKeyJTVPZNBTBQCOJF-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.90
Rot. Bonds3

About 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one

5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one (PubChem CID 45168966) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
PubChem CID45168966
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(C3CCN(CC(C)(C)C)C3)CC2)c[nH]1
InChIInChI=1S/C21H33N3O2/c1-15-11-19(25)18(12-22-15)20(26)24-9-6-16(7-10-24)17-5-8-23(13-17)14-21(2,3)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H,22,25)
InChIKeyJTVPZNBTBQCOJF-UHFFFAOYSA-N
XLogP2.90
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one (CID 45168966) is 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(C(=O)N2CCC(C3CCN(CC(C)(C)C)C3)CC2)c[nH]1.
What is the InChIKey of 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is JTVPZNBTBQCOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15-11-19(25)18(12-22-15)20(26)24-9-6-16(7-10-24)17-5-8-23(13-17)14-21(2,3)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H,22,25).
What are the key properties of 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one?
5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 359.51 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 45168966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).