ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate

C23H28N2O4 — CID 122705203

IUPACethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cccc(OC)c1)C(=O)C(=CN(C)C)CCC2
InChIInChI=1S/C23H28N2O4/c1-5-29-23(27)20-13-17-9-7-10-18(15-24(2)3)22(26)21(17)25(20)14-16-8-6-11-19(12-16)28-4/h6,8,11-13,15H,5,7,9-10,14H2,1-4H3
InChIKeySXFGFXVJAUERNQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.69
Rot. Bonds6

About ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate

ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate (PubChem CID 122705203) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
PubChem CID122705203
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cccc(OC)c1)C(=O)C(=CN(C)C)CCC2
InChIInChI=1S/C23H28N2O4/c1-5-29-23(27)20-13-17-9-7-10-18(15-24(2)3)22(26)21(17)25(20)14-16-8-6-11-19(12-16)28-4/h6,8,11-13,15H,5,7,9-10,14H2,1-4H3
InChIKeySXFGFXVJAUERNQ-UHFFFAOYSA-N
XLogP3.69
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate (CID 122705203) is ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)c1cc2c(n1Cc1cccc(OC)c1)C(=O)C(=CN(C)C)CCC2.
What is the InChIKey of ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is SXFGFXVJAUERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-29-23(27)20-13-17-9-7-10-18(15-24(2)3)22(26)21(17)25(20)14-16-8-6-11-19(12-16)28-4/h6,8,11-13,15H,5,7,9-10,14H2,1-4H3.
What are the key properties of ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate?
ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 122705203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).