1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone

C16H22N2O2 — CID 175846730

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone
SMILESCc1cc(C(=O)CN2C3CC4CC2CC(C3)O4)c(C)[nH]1
InChIInChI=1S/C16H22N2O2/c1-9-3-15(10(2)17-9)16(19)8-18-11-4-13-6-12(18)7-14(5-11)20-13/h3,11-14,17H,4-8H2,1-2H3
InChIKeyNBEGTLJYWRESQQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.21
Rot. Bonds3

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone (PubChem CID 175846730) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone
PubChem CID175846730
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone
SMILESCc1cc(C(=O)CN2C3CC4CC2CC(C3)O4)c(C)[nH]1
InChIInChI=1S/C16H22N2O2/c1-9-3-15(10(2)17-9)16(19)8-18-11-4-13-6-12(18)7-14(5-11)20-13/h3,11-14,17H,4-8H2,1-2H3
InChIKeyNBEGTLJYWRESQQ-UHFFFAOYSA-N
XLogP2.21
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone (CID 175846730) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone is Cc1cc(C(=O)CN2C3CC4CC2CC(C3)O4)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone?
The InChIKey is NBEGTLJYWRESQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-9-3-15(10(2)17-9)16(19)8-18-11-4-13-6-12(18)7-14(5-11)20-13/h3,11-14,17H,4-8H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2-oxa-6-azatricyclo[3.3.1.13,7]decan-6-yl)ethanone is sourced from PubChem (CID 175846730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).