9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride

C20H32Cl2N4O2 — CID 154898118

About 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride

9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride (PubChem CID 154898118) has the molecular formula C20H32Cl2N4O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride.

Molecular Properties

• Compound Name: 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
• PubChem CID: 154898118
• Molecular Formula: C20H32Cl2N4O2
• Molecular Weight: 431.41 g/mol
• Exact Mass: 430.19
• IUPAC Name: 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
• SMILES: CC[C@H](N)C(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1.Cl.Cl
• InChI: InChI=1S/C20H30N4O2.2ClH/c1-2-17(21)19(26)23-12-8-20(9-13-23)7-5-18(25)24(15-20)11-6-16-4-3-10-22-14-16;;/h3-4,10,14,17H,2,5-9,11-13,15,21H2,1H3;2*1H/t17-;;/m0../s1
• InChIKey: LXEMEYPKNAJWMH-RMRYJAPISA-N
• XLogP: 2.44
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?

The IUPAC name of 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride (CID 154898118) is 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride.

What is the SMILES notation for 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?

The canonical SMILES for 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride is CC[C@H](N)C(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1.Cl.Cl.

What is the InChIKey of 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?

The InChIKey is LXEMEYPKNAJWMH-RMRYJAPISA-N. The full InChI is InChI=1S/C20H30N4O2.2ClH/c1-2-17(21)19(26)23-12-8-20(9-13-23)7-5-18(25)24(15-20)11-6-16-4-3-10-22-14-16;;/h3-4,10,14,17H,2,5-9,11-13,15,21H2,1H3;2*1H/t17-;;/m0../s1.

What are the key properties of 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?

9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride has a molecular weight of 431.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride is sourced from PubChem (CID 154898118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).