dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate

C26H31NO4 — CID 102303015

IUPACdimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCCC2)C=C1
InChIInChI=1S/C26H31NO4/c1-17(2)20-9-8-18(3)23-22(16-20)19(12-15-27-13-6-7-14-27)10-11-21(25(28)30-4)24(23)26(29)31-5/h8-12,15-17H,6-7,13-14H2,1-5H3/b15-12+
InChIKeyXGRKASIDKHIOOF-NTCAYCPXSA-N
MW421.54 g/mol
LogP4.57
Rot. Bonds5

About dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate

dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate (PubChem CID 102303015) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
PubChem CID102303015
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namedimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCCC2)C=C1
InChIInChI=1S/C26H31NO4/c1-17(2)20-9-8-18(3)23-22(16-20)19(12-15-27-13-6-7-14-27)10-11-21(25(28)30-4)24(23)26(29)31-5/h8-12,15-17H,6-7,13-14H2,1-5H3/b15-12+
InChIKeyXGRKASIDKHIOOF-NTCAYCPXSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 6,8,10-trimethyl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate
CID 102303021
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
dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303014
dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303016
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 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate (CID 102303015) is dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCCC2)C=C1.
What is the InChIKey of dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
The InChIKey is XGRKASIDKHIOOF-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H31NO4/c1-17(2)20-9-8-18(3)23-22(16-20)19(12-15-27-13-6-7-14-27)10-11-21(25(28)30-4)24(23)26(29)31-5/h8-12,15-17H,6-7,13-14H2,1-5H3/b15-12+.
What are the key properties of dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate?
dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1,2-dicarboxylate is sourced from PubChem (CID 102303015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).