(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C18H23N3O3 — CID 126462027

IUPAC(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCOc1ccc(CN2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O3/c1-24-14-6-4-13(5-7-14)11-19-9-10-21-16(12-19)18(23)20-8-2-3-15(20)17(21)22/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16-/m1/s1
InChIKeyARYCPRXCYOROFG-HZPDHXFCSA-N
MW329.40 g/mol
LogP0.71
Rot. Bonds3

About (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 126462027) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID126462027
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCOc1ccc(CN2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O3/c1-24-14-6-4-13(5-7-14)11-19-9-10-21-16(12-19)18(23)20-8-2-3-15(20)17(21)22/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16-/m1/s1
InChIKeyARYCPRXCYOROFG-HZPDHXFCSA-N
XLogP0.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245
(7S,9aR)-7-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853006
(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854982
(7S,9aR)-7-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858687
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
(8aR)-7-[(4-methoxyphenyl)methyl]-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368656
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 42253835
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852930

Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 126462027) is (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is COc1ccc(CN2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]3C2)cc1.
What is the InChIKey of (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is ARYCPRXCYOROFG-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-24-14-6-4-13(5-7-14)11-19-9-10-21-16(12-19)18(23)20-8-2-3-15(20)17(21)22/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 329.40 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 126462027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).