methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C25H24N2O4 — CID 25067806

IUPACmethyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIInChI=1S/C25H24N2O4/c1-30-24(28)23-21(18-9-8-16-5-2-3-6-17(16)13-18)14-19-10-11-22(23)27(19)25(29)26-15-20-7-4-12-31-20/h2-9,12-13,19,22H,10-11,14-15H2,1H3,(H,26,29)/t19-,22+/m0/s1
InChIKeyYJJVUERMEFLFMN-SIKLNZKXSA-N
MW416.48 g/mol
LogP4.51
Rot. Bonds4

About methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067806) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067806
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namemethyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1
InChIInChI=1S/C25H24N2O4/c1-30-24(28)23-21(18-9-8-16-5-2-3-6-17(16)13-18)14-19-10-11-22(23)27(19)25(29)26-15-20-7-4-12-31-20/h2-9,12-13,19,22H,10-11,14-15H2,1H3,(H,26,29)/t19-,22+/m0/s1
InChIKeyYJJVUERMEFLFMN-SIKLNZKXSA-N
XLogP4.51
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067806) is methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1.
What is the InChIKey of methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YJJVUERMEFLFMN-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-30-24(28)23-21(18-9-8-16-5-2-3-6-17(16)13-18)14-19-10-11-22(23)27(19)25(29)26-15-20-7-4-12-31-20/h2-9,12-13,19,22H,10-11,14-15H2,1H3,(H,26,29)/t19-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(furan-2-ylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).