(7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

C28H44N2O2 — CID 142519870

About (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

(7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 142519870) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 142519870
• Molecular Formula: C28H44N2O2
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.34
• IUPAC Name: (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
• SMILES: CCOC[C@@]1(C)CC2CC(C)(C(=O)NC3CCNCC3(C)C)CC(c3ccccc3)(C2)C1
• InChI: InChI=1S/C28H44N2O2/c1-6-32-20-26(4)14-21-15-27(5,24(31)30-23-12-13-29-19-25(23,2)3)18-28(16-21,17-26)22-10-8-7-9-11-22/h7-11,21,23,29H,6,12-20H2,1-5H3,(H,30,31)/t21?,23?,26-,27?,28?/m0/s1
• InChIKey: QWWRLZFJJFRBEG-GVLAIIALSA-N
• XLogP: 5.07
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (CID 142519870) is (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is CCOC[C@@]1(C)CC2CC(C)(C(=O)NC3CCNCC3(C)C)CC(c3ccccc3)(C2)C1.

What is the InChIKey of (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is QWWRLZFJJFRBEG-GVLAIIALSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-6-32-20-26(4)14-21-15-27(5,24(31)30-23-12-13-29-19-25(23,2)3)18-28(16-21,17-26)22-10-8-7-9-11-22/h7-11,21,23,29H,6,12-20H2,1-5H3,(H,30,31)/t21?,23?,26-,27?,28?/m0/s1.

What are the key properties of (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?

(7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 440.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 142519870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).