(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane

C23H34N4O2 — CID 42511244

About (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane

(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane (PubChem CID 42511244) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane.

Molecular Properties

• Compound Name: (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane
• PubChem CID: 42511244
• Molecular Formula: C23H34N4O2
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.27
• IUPAC Name: (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane
• SMILES: CCn1ccnc1CN1CC[C@]2(CCCN(Cc3cccc(OC)c3OC)C2)C1
• InChI: InChI=1S/C23H34N4O2/c1-4-27-14-11-24-21(27)16-26-13-10-23(18-26)9-6-12-25(17-23)15-19-7-5-8-20(28-2)22(19)29-3/h5,7-8,11,14H,4,6,9-10,12-13,15-18H2,1-3H3/t23-/m0/s1
• InChIKey: TYNOJWZDJUOUNI-QHCPKHFHSA-N
• XLogP: 3.41
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane?

The IUPAC name of (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane (CID 42511244) is (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane.

What is the SMILES notation for (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane?

The canonical SMILES for (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane is CCn1ccnc1CN1CC[C@]2(CCCN(Cc3cccc(OC)c3OC)C2)C1.

What is the InChIKey of (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane?

The InChIKey is TYNOJWZDJUOUNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-4-27-14-11-24-21(27)16-26-13-10-23(18-26)9-6-12-25(17-23)15-19-7-5-8-20(28-2)22(19)29-3/h5,7-8,11,14H,4,6,9-10,12-13,15-18H2,1-3H3/t23-/m0/s1.

What are the key properties of (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane?

(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane has a molecular weight of 398.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 42511244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).