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

C26H30N2O3 — CID 25067754

IUPACmethyl (1R,5S)-8-(4-methylpiperidine-1-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)N1CCC(C)CC1
InChIInChI=1S/C26H30N2O3/c1-17-11-13-27(14-12-17)26(30)28-21-9-10-23(28)24(25(29)31-2)22(16-21)20-8-7-18-5-3-4-6-19(18)15-20/h3-8,15,17,21,23H,9-14,16H2,1-2H3/t21-,23+/m0/s1
InChIKeyYBBHNQQQGOVEQP-JTHBVZDNSA-N
MW418.54 g/mol
LogP4.86
Rot. Bonds2

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

methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067754) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067754
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namemethyl (1R,5S)-8-(4-methylpiperidine-1-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)N1CCC(C)CC1
InChIInChI=1S/C26H30N2O3/c1-17-11-13-27(14-12-17)26(30)28-21-9-10-23(28)24(25(29)31-2)22(16-21)20-8-7-18-5-3-4-6-19(18)15-20/h3-8,15,17,21,23H,9-14,16H2,1-2H3/t21-,23+/m0/s1
InChIKeyYBBHNQQQGOVEQP-JTHBVZDNSA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067754) is methyl (1R,5S)-8-(4-methylpiperidine-1-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-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(4-methylpiperidine-1-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)N1CCC(C)CC1.
What is the InChIKey of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YBBHNQQQGOVEQP-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17-11-13-27(14-12-17)26(30)28-21-9-10-23(28)24(25(29)31-2)22(16-21)20-8-7-18-5-3-4-6-19(18)15-20/h3-8,15,17,21,23H,9-14,16H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).