1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone

C22H31NO — CID 137482604

IUPAC1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone
SMILESCC(C)(C)CC1C2CC3CC1CC(C2)N3C(=O)Cc1ccccc1
InChIInChI=1S/C22H31NO/c1-22(2,3)14-20-16-10-18-12-17(20)13-19(11-16)23(18)21(24)9-15-7-5-4-6-8-15/h4-8,16-20H,9-14H2,1-3H3
InChIKeySOJNBDGUWAJUAB-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.68
Rot. Bonds3

About 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone

1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone (PubChem CID 137482604) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone
PubChem CID137482604
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone
SMILESCC(C)(C)CC1C2CC3CC1CC(C2)N3C(=O)Cc1ccccc1
InChIInChI=1S/C22H31NO/c1-22(2,3)14-20-16-10-18-12-17(20)13-19(11-16)23(18)21(24)9-15-7-5-4-6-8-15/h4-8,16-20H,9-14H2,1-3H3
InChIKeySOJNBDGUWAJUAB-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone?
The IUPAC name of 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone (CID 137482604) is 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone is CC(C)(C)CC1C2CC3CC1CC(C2)N3C(=O)Cc1ccccc1.
What is the InChIKey of 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone?
The InChIKey is SOJNBDGUWAJUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-22(2,3)14-20-16-10-18-12-17(20)13-19(11-16)23(18)21(24)9-15-7-5-4-6-8-15/h4-8,16-20H,9-14H2,1-3H3.
What are the key properties of 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone?
1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone has a molecular weight of 325.50 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2-dimethylpropyl)-2-azatricyclo[3.3.1.13,7]decan-2-yl]-2-phenylethanone is sourced from PubChem (CID 137482604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).