methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate

C25H28N2O2 — CID 102303019

IUPACmethyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
SMILESCOC(=O)C1=C(C#N)C=CC(/C=C/N2CCCC2)=C2C=C(C(C)C)C=CC(C)=C21
InChIInChI=1S/C25H28N2O2/c1-17(2)20-8-7-18(3)23-22(15-20)19(11-14-27-12-5-6-13-27)9-10-21(16-26)24(23)25(28)29-4/h7-11,14-15,17H,5-6,12-13H2,1-4H3/b14-11+
InChIKeySPZWDCZHGGTEDY-SDNWHVSQSA-N
MW388.51 g/mol
LogP4.92
Rot. Bonds4

About methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate

methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate (PubChem CID 102303019) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
PubChem CID102303019
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Namemethyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
SMILESCOC(=O)C1=C(C#N)C=CC(/C=C/N2CCCC2)=C2C=C(C(C)C)C=CC(C)=C21
InChIInChI=1S/C25H28N2O2/c1-17(2)20-8-7-18(3)23-22(15-20)19(11-14-27-12-5-6-13-27)9-10-21(16-26)24(23)25(28)29-4/h7-11,14-15,17H,5-6,12-13H2,1-4H3/b14-11+
InChIKeySPZWDCZHGGTEDY-SDNWHVSQSA-N
XLogP4.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-cyano-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
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 methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The IUPAC name of methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate (CID 102303019) is methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate.
What is the SMILES notation for methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The canonical SMILES for methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate is COC(=O)C1=C(C#N)C=CC(/C=C/N2CCCC2)=C2C=C(C(C)C)C=CC(C)=C21.
What is the InChIKey of methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The InChIKey is SPZWDCZHGGTEDY-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-17(2)20-8-7-18(3)23-22(15-20)19(11-14-27-12-5-6-13-27)9-10-21(16-26)24(23)25(28)29-4/h7-11,14-15,17H,5-6,12-13H2,1-4H3/b14-11+.
What are the key properties of methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate is sourced from PubChem (CID 102303019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).