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

C26H23NO4 — CID 122576798

IUPACbenzyl (1R,8R)-5-(1,3-benzodioxol-5-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(-c3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C26H23NO4/c28-26(29-15-17-4-2-1-3-5-17)27-11-10-20-13-23(27)22-12-18(6-8-21(20)22)19-7-9-24-25(14-19)31-16-30-24/h1-9,12,14,20,23H,10-11,13,15-16H2/t20-,23-/m1/s1
InChIKeyDLVOOBPECZYQPY-NFBKMPQASA-N
MW413.47 g/mol
LogP5.65
Rot. Bonds3

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

benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 122576798) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID122576798
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Namebenzyl (1R,8R)-5-(1,3-benzodioxol-5-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(-c3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C26H23NO4/c28-26(29-15-17-4-2-1-3-5-17)27-11-10-20-13-23(27)22-12-18(6-8-21(20)22)19-7-9-24-25(14-19)31-16-30-24/h1-9,12,14,20,23H,10-11,13,15-16H2/t20-,23-/m1/s1
InChIKeyDLVOOBPECZYQPY-NFBKMPQASA-N
XLogP5.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175961281
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
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CID 122576897
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
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benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
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benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
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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
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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The IUPAC name of 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) is benzyl (1R,8R)-5-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The canonical SMILES for benzyl (1R,8R)-5-(1,3-benzodioxol-5-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(-c3ccc4c(c3)OCO4)ccc12.
What is the InChIKey of benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The InChIKey is DLVOOBPECZYQPY-NFBKMPQASA-N. The full InChI is InChI=1S/C26H23NO4/c28-26(29-15-17-4-2-1-3-5-17)27-11-10-20-13-23(27)22-12-18(6-8-21(20)22)19-7-9-24-25(14-19)31-16-30-24/h1-9,12,14,20,23H,10-11,13,15-16H2/t20-,23-/m1/s1.
What are the key properties of benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 5.65, 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-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 122576798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).