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

C25H28N2O3 — CID 25067753

IUPACmethyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1
InChIInChI=1S/C25H28N2O3/c1-30-24(28)23-21(19-10-9-17-7-3-4-8-18(17)15-19)16-20-11-12-22(23)27(20)25(29)26-13-5-2-6-14-26/h3-4,7-10,15,20,22H,2,5-6,11-14,16H2,1H3/t20-,22+/m0/s1
InChIKeyLNHBYCXGOYJBKA-RBBKRZOGSA-N
MW404.51 g/mol
LogP4.61
Rot. Bonds2

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

methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067753) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067753
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Namemethyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1
InChIInChI=1S/C25H28N2O3/c1-30-24(28)23-21(19-10-9-17-7-3-4-8-18(17)15-19)16-20-11-12-22(23)27(20)25(29)26-13-5-2-6-14-26/h3-4,7-10,15,20,22H,2,5-6,11-14,16H2,1H3/t20-,22+/m0/s1
InChIKeyLNHBYCXGOYJBKA-RBBKRZOGSA-N
XLogP4.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143874
Methyl 6-methyl-4-(naphthalen-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2907505
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 3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067633
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067634
(1R,5S)-methyl 8-(cyclopropylcarbamoyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067750
(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
(1R,5S)-methyl 8-(morpholine-4-carbonyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068329
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(3-fluoro-4-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143858

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067753) is methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1.
What is the InChIKey of methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is LNHBYCXGOYJBKA-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-30-24(28)23-21(19-10-9-17-7-3-4-8-18(17)15-19)16-20-11-12-22(23)27(20)25(29)26-13-5-2-6-14-26/h3-4,7-10,15,20,22H,2,5-6,11-14,16H2,1H3/t20-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-naphthalen-2-yl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).