benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C23H26N2O3 — CID 122576796

IUPACbenzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCOCC3)ccc12
InChIInChI=1S/C23H26N2O3/c26-23(28-16-17-4-2-1-3-5-17)25-9-8-18-14-22(25)21-15-19(6-7-20(18)21)24-10-12-27-13-11-24/h1-7,15,18,22H,8-14,16H2/t18-,22-/m1/s1
InChIKeyVFVOMJYPBNXRLG-XMSQKQJNSA-N
MW378.47 g/mol
LogP4.09
Rot. Bonds3

About benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 122576796) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID122576796
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namebenzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCOCC3)ccc12
InChIInChI=1S/C23H26N2O3/c26-23(28-16-17-4-2-1-3-5-17)25-9-8-18-14-22(25)21-15-19(6-7-20(18)21)24-10-12-27-13-11-24/h1-7,15,18,22H,8-14,16H2/t18-,22-/m1/s1
InChIKeyVFVOMJYPBNXRLG-XMSQKQJNSA-N
XLogP4.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370954
benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122578006
benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 145300315
benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576897
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798
cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067822
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122577983
benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 122576800

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The IUPAC name of benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 122576796) is benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.
What is the SMILES notation for benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The canonical SMILES for benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCOCC3)ccc12.
What is the InChIKey of benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The InChIKey is VFVOMJYPBNXRLG-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-23(28-16-17-4-2-1-3-5-17)25-9-8-18-14-22(25)21-15-19(6-7-20(18)21)24-10-12-27-13-11-24/h1-7,15,18,22H,8-14,16H2/t18-,22-/m1/s1.
What are the key properties of benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 122576796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).