3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one

C₂₈H₃₉FN₆O₃ — CID 155922094

About 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one

3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922094) has the molecular formula C₂₈H₃₉FN₆O₃ and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922094
• Molecular Formula: C₂₈H₃₉FN₆O₃
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.31
• IUPAC Name: 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CCc1nc(N2CC3(CCN(CC(C)O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
• InChI: InChI=1S/C28H39FN6O3/c1-4-25-24(21-14-30-31-15-21)5-6-26(32-25)34-18-28(7-9-33(10-8-28)16-19(2)36)35(27(34)37)17-20-11-22(29)13-23(12-20)38-3/h5-6,11-13,19,21,30-31,36H,4,7-10,14-18H2,1-3H3
• InChIKey: NLCNNEPKHPLPEE-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 93.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922094) is 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one is CCc1nc(N2CC3(CCN(CC(C)O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1.

What is the InChIKey of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is NLCNNEPKHPLPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O3/c1-4-25-24(21-14-30-31-15-21)5-6-26(32-25)34-18-28(7-9-33(10-8-28)16-19(2)36)35(27(34)37)17-20-11-22(29)13-23(12-20)38-3/h5-6,11-13,19,21,30-31,36H,4,7-10,14-18H2,1-3H3.

What are the key properties of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 526.66 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxypropyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155922094 — identifiers, structure, computed properties (public domain)

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