methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate

C28H33NO4 — CID 102303020

IUPACmethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
SMILESCOC(=O)/C=C/C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCCC2)C=C1
InChIInChI=1S/C28H33NO4/c1-19(2)23-9-8-20(3)26-24(18-23)21(14-17-29-15-6-7-16-29)10-11-22(12-13-25(30)32-4)27(26)28(31)33-5/h8-14,17-19H,6-7,15-16H2,1-5H3/b13-12+,17-14+
InChIKeyJYWQSIHTCJZVFA-MIFVOYFBSA-N
MW447.58 g/mol
LogP5.13
Rot. Bonds6

About methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate

methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate (PubChem CID 102303020) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
PubChem CID102303020
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
SMILESCOC(=O)/C=C/C1=C(C(=O)OC)C2=C(C)C=CC(C(C)C)=CC2=C(/C=C/N2CCCC2)C=C1
InChIInChI=1S/C28H33NO4/c1-19(2)23-9-8-20(3)26-24(18-23)21(14-17-29-15-6-7-16-29)10-11-22(12-13-25(30)32-4)27(26)28(31)33-5/h8-14,17-19H,6-7,15-16H2,1-5H3/b13-12+,17-14+
InChIKeyJYWQSIHTCJZVFA-MIFVOYFBSA-N
XLogP5.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate 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 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-(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The IUPAC name of 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) is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate is COC(=O)/C=C/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 methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The InChIKey is JYWQSIHTCJZVFA-MIFVOYFBSA-N. The full InChI is InChI=1S/C28H33NO4/c1-19(2)23-9-8-20(3)26-24(18-23)21(14-17-29-15-6-7-16-29)10-11-22(12-13-25(30)32-4)27(26)28(31)33-5/h8-14,17-19H,6-7,15-16H2,1-5H3/b13-12+,17-14+.
What are the key properties of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate is sourced from PubChem (CID 102303020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).