(2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride

C28H38ClN3O3 — CID 67165911

About (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride

(2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride (PubChem CID 67165911) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride
• PubChem CID: 67165911
• Molecular Formula: C28H38ClN3O3
• Molecular Weight: 500.08 g/mol
• Exact Mass: 499.26
• IUPAC Name: (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride
• SMILES: CCC(CC)C(=O)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccc(OC)cc1.Cl
• InChI: InChI=1S/C28H37N3O3.ClH/c1-4-23(5-2)26(32)30-17-15-28(16-18-30)29-25(19-21-9-7-6-8-10-21)27(33)31(28)20-22-11-13-24(34-3)14-12-22;/h6-14,23,25,29H,4-5,15-20H2,1-3H3;1H/t25-;/m0./s1
• InChIKey: MQRVOVXZFGFCID-UQIIZPHYSA-N
• XLogP: 4.41
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.08
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride?

The IUPAC name of (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride (CID 67165911) is (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride.

What is the SMILES notation for (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride?

The canonical SMILES for (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride is CCC(CC)C(=O)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccc(OC)cc1.Cl.

What is the InChIKey of (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride?

The InChIKey is MQRVOVXZFGFCID-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H37N3O3.ClH/c1-4-23(5-2)26(32)30-17-15-28(16-18-30)29-25(19-21-9-7-6-8-10-21)27(33)31(28)20-22-11-13-24(34-3)14-12-22;/h6-14,23,25,29H,4-5,15-20H2,1-3H3;1H/t25-;/m0./s1.

What are the key properties of (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride?

(2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride has a molecular weight of 500.08 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride is sourced from PubChem (CID 67165911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).