dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate

C23H21NO5 — CID 45112220

IUPACdimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H21NO5/c1-28-22(26)18-17-9-5-6-12-24(17)20(19(18)23(27)29-2)21(25)16-11-10-14-7-3-4-8-15(14)13-16/h5-6,9-13H,3-4,7-8H2,1-2H3
InChIKeyDLFMRNGIMGKLMR-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.62
Rot. Bonds4

About dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate

dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate (PubChem CID 45112220) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate
PubChem CID45112220
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namedimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H21NO5/c1-28-22(26)18-17-9-5-6-12-24(17)20(19(18)23(27)29-2)21(25)16-11-10-14-7-3-4-8-15(14)13-16/h5-6,9-13H,3-4,7-8H2,1-2H3
InChIKeyDLFMRNGIMGKLMR-UHFFFAOYSA-N
XLogP3.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate (CID 45112220) is dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate?
The InChIKey is DLFMRNGIMGKLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-28-22(26)18-17-9-5-6-12-24(17)20(19(18)23(27)29-2)21(25)16-11-10-14-7-3-4-8-15(14)13-16/h5-6,9-13H,3-4,7-8H2,1-2H3.
What are the key properties of dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate?
dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)indolizine-1,2-dicarboxylate is sourced from PubChem (CID 45112220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).