dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate

C25H29NO4 — CID 102303014

IUPACdimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCC2)C=C1
InChIInChI=1S/C25H29NO4/c1-16(2)19-8-7-17(3)22-21(15-19)18(11-14-26-12-6-13-26)9-10-20(24(27)29-4)23(22)25(28)30-5/h7-11,14-16H,6,12-13H2,1-5H3/b14-11+
InChIKeyBNDUGOHQNSCZBD-SDNWHVSQSA-N
MW407.51 g/mol
LogP4.18
Rot. Bonds5

About dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate

dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate (PubChem CID 102303014) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
PubChem CID102303014
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namedimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCC2)C=C1
InChIInChI=1S/C25H29NO4/c1-16(2)19-8-7-17(3)22-21(15-19)18(11-14-26-12-6-13-26)9-10-20(24(27)29-4)23(22)25(28)30-5/h7-11,14-16H,6,12-13H2,1-5H3/b14-11+
InChIKeyBNDUGOHQNSCZBD-SDNWHVSQSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate with MolForge

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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
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-[(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 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate (CID 102303014) is dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCC2)C=C1.
What is the InChIKey of dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
The InChIKey is BNDUGOHQNSCZBD-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16(2)19-8-7-17(3)22-21(15-19)18(11-14-26-12-6-13-26)9-10-20(24(27)29-4)23(22)25(28)30-5/h7-11,14-16H,6,12-13H2,1-5H3/b14-11+.
What are the key properties of dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate?
dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(E)-2-(azetidin-1-yl)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 102303014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).