2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

C22H32N2O4 — CID 110141360

IUPAC2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1[C@@H]2CN(C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C22H32N2O4/c1-22-12-15-13-23(2)18(22)10-5-6-11-19(22)24(15)20(25)14-28-21-16(26-3)8-7-9-17(21)27-4/h7-9,15,18-19H,5-6,10-14H2,1-4H3/t15-,18+,19-,22+/m0/s1
InChIKeyCXBKMDLFZKBCNW-TUXJCPBXSA-N
MW388.51 g/mol
LogP2.95
Rot. Bonds5

About 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (PubChem CID 110141360) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
PubChem CID110141360
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1[C@@H]2CN(C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C22H32N2O4/c1-22-12-15-13-23(2)18(22)10-5-6-11-19(22)24(15)20(25)14-28-21-16(26-3)8-7-9-17(21)27-4/h7-9,15,18-19H,5-6,10-14H2,1-4H3/t15-,18+,19-,22+/m0/s1
InChIKeyCXBKMDLFZKBCNW-TUXJCPBXSA-N
XLogP2.95
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The IUPAC name of 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) is 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is COc1cccc(OC)c1OCC(=O)N1[C@@H]2CN(C)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The InChIKey is CXBKMDLFZKBCNW-TUXJCPBXSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-22-12-15-13-23(2)18(22)10-5-6-11-19(22)24(15)20(25)14-28-21-16(26-3)8-7-9-17(21)27-4/h7-9,15,18-19H,5-6,10-14H2,1-4H3/t15-,18+,19-,22+/m0/s1.
What are the key properties of 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone has a molecular weight of 388.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is sourced from PubChem (CID 110141360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).