2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C28H30N6O4 — CID 142585059

IUPAC2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCNC5=O)cc4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C28H30N6O4/c1-38-24-16-22(6-7-23(24)20-17-30-31-18-20)33-14-10-28(26(33)36)8-12-32(13-9-28)25(35)19-2-4-21(5-3-19)34-15-11-29-27(34)37/h2-7,16-18H,8-15H2,1H3,(H,29,37)(H,30,31)
InChIKeyLMUKPPOCGQCYFT-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.27
Rot. Bonds5

About 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585059) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142585059
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCNC5=O)cc4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C28H30N6O4/c1-38-24-16-22(6-7-23(24)20-17-30-31-18-20)33-14-10-28(26(33)36)8-12-32(13-9-28)25(35)19-2-4-21(5-3-19)34-15-11-29-27(34)37/h2-7,16-18H,8-15H2,1H3,(H,29,37)(H,30,31)
InChIKeyLMUKPPOCGQCYFT-UHFFFAOYSA-N
XLogP3.27
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 142585059) is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCNC5=O)cc4)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is LMUKPPOCGQCYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-38-24-16-22(6-7-23(24)20-17-30-31-18-20)33-14-10-28(26(33)36)8-12-32(13-9-28)25(35)19-2-4-21(5-3-19)34-15-11-29-27(34)37/h2-7,16-18H,8-15H2,1H3,(H,29,37)(H,30,31).
What are the key properties of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 514.59 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-(2-oxoimidazolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).