(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C17H21N3O3S — CID 56852930

IUPAC(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCOc1cccc(CN2CCN3C(=O)[C@@H]4CSCN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C17H21N3O3S/c1-23-13-4-2-3-12(7-13)8-18-5-6-19-14(9-18)16(21)20-11-24-10-15(20)17(19)22/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15+/m1/s1
InChIKeyQPHOKSLWRPPDBT-CABCVRRESA-N
MW347.44 g/mol
LogP0.62
Rot. Bonds3

About (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56852930) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56852930
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCOc1cccc(CN2CCN3C(=O)[C@@H]4CSCN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C17H21N3O3S/c1-23-13-4-2-3-12(7-13)8-18-5-6-19-14(9-18)16(21)20-11-24-10-15(20)17(19)22/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15+/m1/s1
InChIKeyQPHOKSLWRPPDBT-CABCVRRESA-N
XLogP0.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162801184
(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56853354
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
(8aR)-7-[(3-methoxyphenyl)methyl]-2-phenyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537049
(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854621
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462034
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856139
(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56855885
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148

Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56852930) is (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is COc1cccc(CN2CCN3C(=O)[C@@H]4CSCN4C(=O)[C@H]3C2)c1.
What is the InChIKey of (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is QPHOKSLWRPPDBT-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-23-13-4-2-3-12(7-13)8-18-5-6-19-14(9-18)16(21)20-11-24-10-15(20)17(19)22/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 347.44 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56852930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).