cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

C19H32N2O2 — CID 154815956

IUPACcycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)C3CCCCCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H32N2O2/c1-20(2)11-15-16-12-21(13-19(16)10-9-17(15)23-19)18(22)14-7-5-3-4-6-8-14/h14-17H,3-13H2,1-2H3/t15-,16+,17+,19+/m0/s1
InChIKeyYIUIPIDTDNZEIT-DODZYUBVSA-N
MW320.48 g/mol
LogP2.52
Rot. Bonds3

About cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone (PubChem CID 154815956) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
PubChem CID154815956
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Namecycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)C3CCCCCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H32N2O2/c1-20(2)11-15-16-12-21(13-19(16)10-9-17(15)23-19)18(22)14-7-5-3-4-6-8-14/h14-17H,3-13H2,1-2H3/t15-,16+,17+,19+/m0/s1
InChIKeyYIUIPIDTDNZEIT-DODZYUBVSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The IUPAC name of cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone (CID 154815956) is cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.
What is the SMILES notation for cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The canonical SMILES for cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is CN(C)C[C@H]1[C@H]2CN(C(=O)C3CCCCCC3)C[C@]23CC[C@H]1O3.
What is the InChIKey of cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The InChIKey is YIUIPIDTDNZEIT-DODZYUBVSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-20(2)11-15-16-12-21(13-19(16)10-9-17(15)23-19)18(22)14-7-5-3-4-6-8-14/h14-17H,3-13H2,1-2H3/t15-,16+,17+,19+/m0/s1.
What are the key properties of cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone has a molecular weight of 320.48 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is sourced from PubChem (CID 154815956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).