(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H26N2O4 — CID 131841681

IUPAC(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)cc1OC
InChIInChI=1S/C20H26N2O4/c1-25-17-7-6-14(9-18(17)26-2)20(24)21-10-13-8-15(12-21)16-4-3-5-19(23)22(16)11-13/h6-7,9,13,15-16H,3-5,8,10-12H2,1-2H3/t13-,15+,16-/m0/s1
InChIKeyLIIHVLRFUCVHCY-IMJJTQAJSA-N
MW358.44 g/mol
LogP2.18
Rot. Bonds3

About (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 131841681) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID131841681
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)cc1OC
InChIInChI=1S/C20H26N2O4/c1-25-17-7-6-14(9-18(17)26-2)20(24)21-10-13-8-15(12-21)16-4-3-5-19(23)22(16)11-13/h6-7,9,13,15-16H,3-5,8,10-12H2,1-2H3/t13-,15+,16-/m0/s1
InChIKeyLIIHVLRFUCVHCY-IMJJTQAJSA-N
XLogP2.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171154216
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56862805
11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152808
[(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate
CID 162977423
(1R,2R,9S)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110195019
(5S)-3-[(3,4-dimethoxyphenyl)methyl]-5-[2-oxo-2-[(1S,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]imidazolidine-2,4-dione
CID 125430062
(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194948
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041
11-(6-methoxy-1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152557
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804201
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 131841681) is (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)cc1OC.
What is the InChIKey of (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is LIIHVLRFUCVHCY-IMJJTQAJSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-17-7-6-14(9-18(17)26-2)20(24)21-10-13-8-15(12-21)16-4-3-5-19(23)22(16)11-13/h6-7,9,13,15-16H,3-5,8,10-12H2,1-2H3/t13-,15+,16-/m0/s1.
What are the key properties of (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 358.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 131841681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).