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

C27H35FN6O3 — CID 155922033

IUPAC8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCc1nc(N2CC3(CCN(C(C)=O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=1S/C27H35FN6O3/c1-4-24-23(20-14-29-30-15-20)5-6-25(31-24)33-17-27(7-9-32(10-8-27)18(2)35)34(26(33)36)16-19-11-21(28)13-22(12-19)37-3/h5-6,11-13,20,29-30H,4,7-10,14-17H2,1-3H3
InChIKeyGNRNSZZUOBPJRD-UHFFFAOYSA-N
MW510.61 g/mol
LogP2.81
Rot. Bonds6

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

8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922033) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155922033
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCc1nc(N2CC3(CCN(C(C)=O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=1S/C27H35FN6O3/c1-4-24-23(20-14-29-30-15-20)5-6-25(31-24)33-17-27(7-9-32(10-8-27)18(2)35)34(26(33)36)16-19-11-21(28)13-22(12-19)37-3/h5-6,11-13,20,29-30H,4,7-10,14-17H2,1-3H3
InChIKeyGNRNSZZUOBPJRD-UHFFFAOYSA-N
XLogP2.81
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922033) is 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is CCc1nc(N2CC3(CCN(C(C)=O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1.
What is the InChIKey of 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is GNRNSZZUOBPJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-4-24-23(20-14-29-30-15-20)5-6-25(31-24)33-17-27(7-9-32(10-8-27)18(2)35)34(26(33)36)16-19-11-21(28)13-22(12-19)37-3/h5-6,11-13,20,29-30H,4,7-10,14-17H2,1-3H3.
What are the key properties of 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 510.61 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).