2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one

C20H21NO2 — CID 803954

IUPAC2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCOc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12
InChIInChI=1S/C20H21NO2/c1-12-9-13(2)11-16(10-12)21-14(3)19-17(22)7-6-8-18(23-5)20(19)15(21)4/h6-11H,1-5H3
InChIKeyDHHVRYYFVNHNCI-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.23
Rot. Bonds2

About 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one

2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one (PubChem CID 803954) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
PubChem CID803954
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCOc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12
InChIInChI=1S/C20H21NO2/c1-12-9-13(2)11-16(10-12)21-14(3)19-17(22)7-6-8-18(23-5)20(19)15(21)4/h6-11H,1-5H3
InChIKeyDHHVRYYFVNHNCI-UHFFFAOYSA-N
XLogP4.23
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one (CID 803954) is 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one is COc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12.
What is the InChIKey of 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The InChIKey is DHHVRYYFVNHNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-12-9-13(2)11-16(10-12)21-14(3)19-17(22)7-6-8-18(23-5)20(19)15(21)4/h6-11H,1-5H3.
What are the key properties of 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one has a molecular weight of 307.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 803954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).