diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate

C25H25NO5 — CID 99950917

IUPACdiethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@H]1c1c(NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C25H25NO5/c1-3-30-24(28)21-17-13-14-18(22(21)25(29)31-4-2)20-16(17)11-8-12-19(20)26-23(27)15-9-6-5-7-10-15/h5-14,17-18,21-22H,3-4H2,1-2H3,(H,26,27)/t17-,18-,21+,22-/m0/s1
InChIKeyPNROSHKGGQSIQX-HXHBTQRASA-N
MW419.48 g/mol
LogP4.05
Rot. Bonds6

About diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate

diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate (PubChem CID 99950917) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
PubChem CID99950917
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namediethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@H]1c1c(NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C25H25NO5/c1-3-30-24(28)21-17-13-14-18(22(21)25(29)31-4-2)20-16(17)11-8-12-19(20)26-23(27)15-9-6-5-7-10-15/h5-14,17-18,21-22H,3-4H2,1-2H3,(H,26,27)/t17-,18-,21+,22-/m0/s1
InChIKeyPNROSHKGGQSIQX-HXHBTQRASA-N
XLogP4.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl (1S,8S,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 98140982
diethyl (1R,8R,9S,10R)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 124914858
diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 99950904
N-[2-methyl-3-(propanoylamino)phenyl]benzamide
CID 38300041
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
N-[2-[2-(methylaminomethyl)cyclopropyl]phenyl]benzamide
CID 71206970
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate
CID 9087779
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
ethyl (2S)-2-[(2-benzamidobenzoyl)amino]butanoate
CID 2177719
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
N-[2-(1-hydroxypropyl)phenyl]benzamide
CID 5304891

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
The IUPAC name of diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate (CID 99950917) is diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate.
What is the SMILES notation for diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
The canonical SMILES for diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@H]1c1c(NC(=O)c3ccccc3)cccc12.
What is the InChIKey of diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
The InChIKey is PNROSHKGGQSIQX-HXHBTQRASA-N. The full InChI is InChI=1S/C25H25NO5/c1-3-30-24(28)21-17-13-14-18(22(21)25(29)31-4-2)20-16(17)11-8-12-19(20)26-23(27)15-9-6-5-7-10-15/h5-14,17-18,21-22H,3-4H2,1-2H3,(H,26,27)/t17-,18-,21+,22-/m0/s1.
What are the key properties of diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 99950917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).