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

C18H21N3O3 — CID 126462087

IUPAC(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCc1cccc(C(=O)N2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C18H21N3O3/c1-12-4-2-5-13(10-12)16(22)19-8-9-21-15(11-19)18(24)20-7-3-6-14(20)17(21)23/h2,4-5,10,14-15H,3,6-9,11H2,1H3/t14-,15-/m1/s1
InChIKeyOQEQRRKPPISMHA-HUUCEWRRSA-N
MW327.38 g/mol
LogP0.65
Rot. Bonds1

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

(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 126462087) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID126462087
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCc1cccc(C(=O)N2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C18H21N3O3/c1-12-4-2-5-13(10-12)16(22)19-8-9-21-15(11-19)18(24)20-7-3-6-14(20)17(21)23/h2,4-5,10,14-15H,3,6-9,11H2,1H3/t14-,15-/m1/s1
InChIKeyOQEQRRKPPISMHA-HUUCEWRRSA-N
XLogP0.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione with MolForge

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Related Compounds

(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
(7R,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899
(7S,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854468
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
2,8-dioxo-N-propan-2-yl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
CID 73134644
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254

Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 126462087) is (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is Cc1cccc(C(=O)N2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]3C2)c1.
What is the InChIKey of (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is OQEQRRKPPISMHA-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-4-2-5-13(10-12)16(22)19-8-9-21-15(11-19)18(24)20-7-3-6-14(20)17(21)23/h2,4-5,10,14-15H,3,6-9,11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 327.38 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 126462087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).