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

C24H26N2O3 — CID 25067751

IUPACmethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1
InChIInChI=1S/C24H26N2O3/c1-29-23(27)22-20(18-9-8-16-4-2-3-5-17(16)12-18)13-19-10-11-21(22)26(19)24(28)25-14-15-6-7-15/h2-5,8-9,12,15,19,21H,6-7,10-11,13-14H2,1H3,(H,25,28)/t19-,21+/m0/s1
InChIKeyKCVPYLOTKBPXRJ-PZJWPPBQSA-N
MW390.48 g/mol
LogP4.12
Rot. Bonds4

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

methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067751) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067751
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Namemethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1
InChIInChI=1S/C24H26N2O3/c1-29-23(27)22-20(18-9-8-16-4-2-3-5-17(16)12-18)13-19-10-11-21(22)26(19)24(28)25-14-15-6-7-15/h2-5,8-9,12,15,19,21H,6-7,10-11,13-14H2,1H3,(H,25,28)/t19-,21+/m0/s1
InChIKeyKCVPYLOTKBPXRJ-PZJWPPBQSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067751) is methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KCVPYLOTKBPXRJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-29-23(27)22-20(18-9-8-16-4-2-3-5-17(16)12-18)13-19-10-11-21(22)26(19)24(28)25-14-15-6-7-15/h2-5,8-9,12,15,19,21H,6-7,10-11,13-14H2,1H3,(H,25,28)/t19-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).