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

C18H23N3O3 — CID 126461245

IUPAC(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCOc1cccc(CN2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C18H23N3O3/c1-24-14-5-2-4-13(10-14)11-19-8-9-21-16(12-19)18(23)20-7-3-6-15(20)17(21)22/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyNHOQYVUMGTVHNV-JKSUJKDBSA-N
MW329.40 g/mol
LogP0.71
Rot. Bonds3

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

(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 126461245) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID126461245
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCOc1cccc(CN2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C18H23N3O3/c1-24-14-5-2-4-13(10-14)11-19-8-9-21-16(12-19)18(23)20-7-3-6-15(20)17(21)22/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyNHOQYVUMGTVHNV-JKSUJKDBSA-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

(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852930
(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854982
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162801184
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
(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
1-[(3-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71687072
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418
(8aR)-7-[(3-methoxyphenyl)methyl]-2-phenyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537049
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 126461245) is (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is COc1cccc(CN2CCN3C(=O)[C@@H]4CCCN4C(=O)[C@H]3C2)c1.
What is the InChIKey of (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is NHOQYVUMGTVHNV-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-24-14-5-2-4-13(10-14)11-19-8-9-21-16(12-19)18(23)20-7-3-6-15(20)17(21)22/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3S,9R)-11-[(3-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 (3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 126461245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).