methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C24H26N2O4 — CID 25068329

IUPACmethyl (1R,5S)-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C24H26N2O4/c1-29-23(27)22-20(18-7-6-16-4-2-3-5-17(16)14-18)15-19-8-9-21(22)26(19)24(28)25-10-12-30-13-11-25/h2-7,14,19,21H,8-13,15H2,1H3/t19-,21+/m0/s1
InChIKeyNLHMESNHRNKZQR-PZJWPPBQSA-N
MW406.48 g/mol
LogP3.46
Rot. Bonds2

About methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068329) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068329
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl (1R,5S)-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C24H26N2O4/c1-29-23(27)22-20(18-7-6-16-4-2-3-5-17(16)14-18)15-19-8-9-21(22)26(19)24(28)25-10-12-30-13-11-25/h2-7,14,19,21H,8-13,15H2,1H3/t19-,21+/m0/s1
InChIKeyNLHMESNHRNKZQR-PZJWPPBQSA-N
XLogP3.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 10402966
methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747322
(1R,5S)-methyl 8-(cyclopropylcarbamoyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067750
(1R,5S)-methyl 3-(naphthalen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067753
(1R,5S)-methyl 8-(4-fluorobenzylcarbamoyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067807
(1R,5S)-methyl 3-(naphthalen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068270
(1R,5S)-methyl 3-(naphthalen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068271
methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(2-methoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143853
methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747313
(1R,5S)-methyl 8-(cyclopropylmethylcarbamoyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067751
(1R,5S)-methyl 8-(isopropylcarbamoyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067752
(1R,5S)-methyl 8-(4-methylpiperidine-1-carbonyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067754

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068329) is methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(morpholine-4-carbonyl)-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)N1CCOCC1.
What is the InChIKey of methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NLHMESNHRNKZQR-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-23(27)22-20(18-7-6-16-4-2-3-5-17(16)14-18)15-19-8-9-21(22)26(19)24(28)25-10-12-30-13-11-25/h2-7,14,19,21H,8-13,15H2,1H3/t19-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(morpholine-4-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).