ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

C24H33N3O4 — CID 3240855

IUPACethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CC(C)CC(C)C4)c3C2=O)CC1
InChIInChI=1S/C24H33N3O4/c1-4-31-24(30)25-10-8-19(9-11-25)27-15-18-6-5-7-20(21(18)23(27)29)22(28)26-13-16(2)12-17(3)14-26/h5-7,16-17,19H,4,8-15H2,1-3H3
InChIKeyHSUVXHUKZJJVAT-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.38
Rot. Bonds3

About ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 3240855) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID3240855
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CC(C)CC(C)C4)c3C2=O)CC1
InChIInChI=1S/C24H33N3O4/c1-4-31-24(30)25-10-8-19(9-11-25)27-15-18-6-5-7-20(21(18)23(27)29)22(28)26-13-16(2)12-17(3)14-26/h5-7,16-17,19H,4,8-15H2,1-3H3
InChIKeyHSUVXHUKZJJVAT-UHFFFAOYSA-N
XLogP3.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 3240855) is ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CC(C)CC(C)C4)c3C2=O)CC1.
What is the InChIKey of ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is HSUVXHUKZJJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-31-24(30)25-10-8-19(9-11-25)27-15-18-6-5-7-20(21(18)23(27)29)22(28)26-13-16(2)12-17(3)14-26/h5-7,16-17,19H,4,8-15H2,1-3H3.
What are the key properties of ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,5-dimethylpiperidine-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3240855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).