[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone

C20H28N2O2 — CID 110140228

IUPAC[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1[C@@H]2CN(C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H28N2O2/c1-20-12-14-13-21(2)17(20)10-6-7-11-18(20)22(14)19(23)15-8-4-5-9-16(15)24-3/h4-5,8-9,14,17-18H,6-7,10-13H2,1-3H3/t14-,17+,18-,20+/m0/s1
InChIKeyHFQGQRNBFFCCON-XBQLCILLSA-N
MW328.46 g/mol
LogP3.17
Rot. Bonds2

About [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone

[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone (PubChem CID 110140228) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone
PubChem CID110140228
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1[C@@H]2CN(C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H28N2O2/c1-20-12-14-13-21(2)17(20)10-6-7-11-18(20)22(14)19(23)15-8-4-5-9-16(15)24-3/h4-5,8-9,14,17-18H,6-7,10-13H2,1-3H3/t14-,17+,18-,20+/m0/s1
InChIKeyHFQGQRNBFFCCON-XBQLCILLSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone with MolForge

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Related Compounds

2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141360
1-[(1S,4R,9S,10R)-3-[3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141321
(4-cyclopentylpiperazin-1-yl)-(2-methoxyphenyl)methanone
CID 796432
[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
CID 110141647
cyclooctyl-(2-methoxyphenyl)methanone
CID 80602820
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone
CID 110141230
(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590805
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone
CID 110140579
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
(3-cyclohexylsulfonylazetidin-1-yl)-(2-methoxyphenyl)methanone
CID 71809296
1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140637
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone (CID 110140228) is [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1[C@@H]2CN(C)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone?
The InChIKey is HFQGQRNBFFCCON-XBQLCILLSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-20-12-14-13-21(2)17(20)10-6-7-11-18(20)22(14)19(23)15-8-4-5-9-16(15)24-3/h4-5,8-9,14,17-18H,6-7,10-13H2,1-3H3/t14-,17+,18-,20+/m0/s1.
What are the key properties of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone?
[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone has a molecular weight of 328.46 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 110140228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).