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

C24H27N3O4 — CID 25068332

IUPACmethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O
InChIInChI=1S/C24H27N3O4/c1-15(28)25-11-12-26-24(30)27-19-9-10-21(27)22(23(29)31-2)20(14-19)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,19,21H,9-12,14H2,1-2H3,(H,25,28)(H,26,30)/t19-,21+/m0/s1
InChIKeyROZMQAUTRDAQNB-PZJWPPBQSA-N
MW421.50 g/mol
LogP2.85
Rot. Bonds5

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

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068332) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068332
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O
InChIInChI=1S/C24H27N3O4/c1-15(28)25-11-12-26-24(30)27-19-9-10-21(27)22(23(29)31-2)20(14-19)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,19,21H,9-12,14H2,1-2H3,(H,25,28)(H,26,30)/t19-,21+/m0/s1
InChIKeyROZMQAUTRDAQNB-PZJWPPBQSA-N
XLogP2.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068332) is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O.
What is the InChIKey of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ROZMQAUTRDAQNB-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(28)25-11-12-26-24(30)27-19-9-10-21(27)22(23(29)31-2)20(14-19)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,19,21H,9-12,14H2,1-2H3,(H,25,28)(H,26,30)/t19-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).