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

IUPAC3-(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
SMILESCCc1nc(N2CC3(CCN(CC(C)O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=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
InChIKeyNLCNNEPKHPLPEE-UHFFFAOYSA-N
MW526.66 g/mol
LogP2.64
Rot. Bonds8

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 Name3-(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 CID155922094
Molecular FormulaC28H39FN6O3
Molecular Weight526.66 g/mol
Exact Mass526.31
IUPAC Name3-(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
SMILESCCc1nc(N2CC3(CCN(CC(C)O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=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
InChIKeyNLCNNEPKHPLPEE-UHFFFAOYSA-N
XLogP2.64
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).