dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate

C25H29NO4 — CID 102303021

IUPACdimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=C(C)C=C(C)C2=C(/C=C/N2CCCC2)C=C1
InChIInChI=1S/C25H29NO4/c1-16-14-17(2)21-19(10-13-26-11-6-7-12-26)8-9-20(24(27)29-4)23(25(28)30-5)22(21)18(3)15-16/h8-10,13-15H,6-7,11-12H2,1-5H3/b13-10+
InChIKeyUSUBXUADMFWPMJ-JLHYYAGUSA-N
MW407.51 g/mol
LogP4.33
Rot. Bonds4

About dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate

dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate (PubChem CID 102303021) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
PubChem CID102303021
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namedimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=C(C)C=C(C)C2=C(/C=C/N2CCCC2)C=C1
InChIInChI=1S/C25H29NO4/c1-16-14-17(2)21-19(10-13-26-11-6-7-12-26)8-9-20(24(27)29-4)23(25(28)30-5)22(21)18(3)15-16/h8-10,13-15H,6-7,11-12H2,1-5H3/b13-10+
InChIKeyUSUBXUADMFWPMJ-JLHYYAGUSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
CID 102303015
dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303012
dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-6,8,10-trimethylheptalene-1,2-dicarboxylate
CID 102303013
methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
CID 102303018
methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
CID 102303019
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
CID 102303020

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate (CID 102303021) is dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=C(C)C=C(C)C2=C(/C=C/N2CCCC2)C=C1.
What is the InChIKey of dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
The InChIKey is USUBXUADMFWPMJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16-14-17(2)21-19(10-13-26-11-6-7-12-26)8-9-20(24(27)29-4)23(25(28)30-5)22(21)18(3)15-16/h8-10,13-15H,6-7,11-12H2,1-5H3/b13-10+.
What are the key properties of dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate is sourced from PubChem (CID 102303021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).