methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate

C20H26N2O4 — CID 58123769

IUPACmethyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
SMILESCOC(=O)C12CCN(C(=O)N3CCCCC3)C(Cc3ccc(O)cc31)C2
InChIInChI=1S/C20H26N2O4/c1-26-18(24)20-7-10-22(19(25)21-8-3-2-4-9-21)15(13-20)11-14-5-6-16(23)12-17(14)20/h5-6,12,15,23H,2-4,7-11,13H2,1H3
InChIKeyJUPIBFROPPMIDI-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.43
Rot. Bonds1

About methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate

methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate (PubChem CID 58123769) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
PubChem CID58123769
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
SMILESCOC(=O)C12CCN(C(=O)N3CCCCC3)C(Cc3ccc(O)cc31)C2
InChIInChI=1S/C20H26N2O4/c1-26-18(24)20-7-10-22(19(25)21-8-3-2-4-9-21)15(13-20)11-14-5-6-16(23)12-17(14)20/h5-6,12,15,23H,2-4,7-11,13H2,1H3
InChIKeyJUPIBFROPPMIDI-UHFFFAOYSA-N
XLogP2.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate (CID 58123769) is methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate is COC(=O)C12CCN(C(=O)N3CCCCC3)C(Cc3ccc(O)cc31)C2.
What is the InChIKey of methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The InChIKey is JUPIBFROPPMIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-26-18(24)20-7-10-22(19(25)21-8-3-2-4-9-21)15(13-20)11-14-5-6-16(23)12-17(14)20/h5-6,12,15,23H,2-4,7-11,13H2,1H3.
What are the key properties of methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate is sourced from PubChem (CID 58123769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).