dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate

C27H33NO4 — CID 102303016

IUPACdimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-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/N2CCCCC2)C=C1
InChIInChI=1S/C27H33NO4/c1-18(2)21-10-9-19(3)24-23(17-21)20(13-16-28-14-7-6-8-15-28)11-12-22(26(29)31-4)25(24)27(30)32-5/h9-13,16-18H,6-8,14-15H2,1-5H3/b16-13+
InChIKeyREHAZTYEKUPBIT-DTQAZKPQSA-N
MW435.56 g/mol
LogP4.96
Rot. Bonds5

About dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate

dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate (PubChem CID 102303016) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
PubChem CID102303016
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Namedimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-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/N2CCCCC2)C=C1
InChIInChI=1S/C27H33NO4/c1-18(2)21-10-9-19(3)24-23(17-21)20(13-16-28-14-7-6-8-15-28)11-12-22(26(29)31-4)25(24)27(30)32-5/h9-13,16-18H,6-8,14-15H2,1-5H3/b16-13+
InChIKeyREHAZTYEKUPBIT-DTQAZKPQSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-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
methyl (2E,4E)-2-butan-2-yl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]hepta-2,4,6-trienoate
CID 154980310
dimethyl 5-[(E)-2-(dimethylamino)ethenyl]-10-methyl-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303012
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-morpholin-4-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate
CID 102303017
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 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate (CID 102303016) is dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-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/N2CCCCC2)C=C1.
What is the InChIKey of dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
The InChIKey is REHAZTYEKUPBIT-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H33NO4/c1-18(2)21-10-9-19(3)24-23(17-21)20(13-16-28-14-7-6-8-15-28)11-12-22(26(29)31-4)25(24)27(30)32-5/h9-13,16-18H,6-8,14-15H2,1-5H3/b16-13+.
What are the key properties of dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate?
dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate has a molecular weight of 435.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-methyl-5-[(E)-2-piperidin-1-ylethenyl]-7-propan-2-ylheptalene-1,2-dicarboxylate is sourced from PubChem (CID 102303016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).