(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C26H30N2O3 — CID 163317605

IUPAC(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(O)cc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C26H30N2O3/c1-17-10-11-21(29)14-22(17)26(31)27-15-19-13-20(16-27)24(12-18-6-3-2-4-7-18)28-23(19)8-5-9-25(28)30/h2-4,6-7,10-11,14,19-20,23-24,29H,5,8-9,12-13,15-16H2,1H3/t19-,20+,23+,24+/m1/s1
InChIKeyWIQJGDDAJYLVBI-SHBJFUFKSA-N
MW418.54 g/mol
LogP3.78
Rot. Bonds3

About (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163317605) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163317605
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(O)cc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C26H30N2O3/c1-17-10-11-21(29)14-22(17)26(31)27-15-19-13-20(16-27)24(12-18-6-3-2-4-7-18)28-23(19)8-5-9-25(28)30/h2-4,6-7,10-11,14,19-20,23-24,29H,5,8-9,12-13,15-16H2,1H3/t19-,20+,23+,24+/m1/s1
InChIKeyWIQJGDDAJYLVBI-SHBJFUFKSA-N
XLogP3.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424
(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694602
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693243
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317014
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-11-(2,6-dimethylpyrimidine-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307380
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163306670
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(4-fluoro-2-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412847
(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689883

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163317605) is (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(O)cc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is WIQJGDDAJYLVBI-SHBJFUFKSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17-10-11-21(29)14-22(17)26(31)27-15-19-13-20(16-27)24(12-18-6-3-2-4-7-18)28-23(19)8-5-9-25(28)30/h2-4,6-7,10-11,14,19-20,23-24,29H,5,8-9,12-13,15-16H2,1H3/t19-,20+,23+,24+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 418.54 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163317605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).