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

C25H29NO3 — CID 102303018

IUPACmethyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
SMILESCOC(=O)C1=C(C=O)C=CC(/C=C/N2CCCC2)=C2C=C(C(C)C)C=CC(C)=C21
InChIInChI=1S/C25H29NO3/c1-17(2)20-8-7-18(3)23-22(15-20)19(11-14-26-12-5-6-13-26)9-10-21(16-27)24(23)25(28)29-4/h7-11,14-17H,5-6,12-13H2,1-4H3/b14-11+
InChIKeyZSGMLJGKBPBFRA-SDNWHVSQSA-N
MW391.51 g/mol
LogP4.60
Rot. Bonds5

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

methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate (PubChem CID 102303018) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
PubChem CID102303018
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Namemethyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate
SMILESCOC(=O)C1=C(C=O)C=CC(/C=C/N2CCCC2)=C2C=C(C(C)C)C=CC(C)=C21
InChIInChI=1S/C25H29NO3/c1-17(2)20-8-7-18(3)23-22(15-20)19(11-14-26-12-5-6-13-26)9-10-21(16-27)24(23)25(28)29-4/h7-11,14-17H,5-6,12-13H2,1-4H3/b14-11+
InChIKeyZSGMLJGKBPBFRA-SDNWHVSQSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-formyl-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-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 methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The IUPAC name of methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate (CID 102303018) is methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate.
What is the SMILES notation for methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The canonical SMILES for methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate is COC(=O)C1=C(C=O)C=CC(/C=C/N2CCCC2)=C2C=C(C(C)C)C=CC(C)=C21.
What is the InChIKey of methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
The InChIKey is ZSGMLJGKBPBFRA-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H29NO3/c1-17(2)20-8-7-18(3)23-22(15-20)19(11-14-26-12-5-6-13-26)9-10-21(16-27)24(23)25(28)29-4/h7-11,14-17H,5-6,12-13H2,1-4H3/b14-11+.
What are the key properties of methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate?
methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-10-methyl-7-propan-2-yl-5-[(E)-2-pyrrolidin-1-ylethenyl]heptalene-1-carboxylate is sourced from PubChem (CID 102303018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).