4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one

C18H23NO3 — CID 3147445

IUPAC4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(CC3CCCO3)c(C)c12
InChIInChI=1S/C18H23NO3/c1-4-21-16-9-5-8-15(20)17-12(2)19(13(3)18(16)17)11-14-7-6-10-22-14/h5,8-9,14H,4,6-7,10-11H2,1-3H3
InChIKeyAXSMEVZTWXAUHL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.20
Rot. Bonds4

About 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one

4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one (PubChem CID 3147445) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one
PubChem CID3147445
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(CC3CCCO3)c(C)c12
InChIInChI=1S/C18H23NO3/c1-4-21-16-9-5-8-15(20)17-12(2)19(13(3)18(16)17)11-14-7-6-10-22-14/h5,8-9,14H,4,6-7,10-11H2,1-3H3
InChIKeyAXSMEVZTWXAUHL-UHFFFAOYSA-N
XLogP3.20
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one?
The IUPAC name of 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one (CID 3147445) is 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one?
The canonical SMILES for 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one is CCOc1cccc(=O)c2c(C)n(CC3CCCO3)c(C)c12.
What is the InChIKey of 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one?
The InChIKey is AXSMEVZTWXAUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-21-16-9-5-8-15(20)17-12(2)19(13(3)18(16)17)11-14-7-6-10-22-14/h5,8-9,14H,4,6-7,10-11H2,1-3H3.
What are the key properties of 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one?
4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one has a molecular weight of 301.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,3-dimethyl-2-(oxolan-2-ylmethyl)cyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 3147445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).