4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

C25H30N6O2 — CID 131681869

IUPAC4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)n1nccc1C1CN(C(=O)c2cc[nH]c2)CC12CCCN(Cc1cccnc1)C2=O
InChIInChI=1S/C25H30N6O2/c1-18(2)31-22(7-11-28-31)21-16-30(23(32)20-6-10-27-14-20)17-25(21)8-4-12-29(24(25)33)15-19-5-3-9-26-13-19/h3,5-7,9-11,13-14,18,21,27H,4,8,12,15-17H2,1-2H3
InChIKeyXLALWMGJPLTWIS-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.24
Rot. Bonds5

About 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 131681869) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID131681869
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)n1nccc1C1CN(C(=O)c2cc[nH]c2)CC12CCCN(Cc1cccnc1)C2=O
InChIInChI=1S/C25H30N6O2/c1-18(2)31-22(7-11-28-31)21-16-30(23(32)20-6-10-27-14-20)17-25(21)8-4-12-29(24(25)33)15-19-5-3-9-26-13-19/h3,5-7,9-11,13-14,18,21,27H,4,8,12,15-17H2,1-2H3
InChIKeyXLALWMGJPLTWIS-UHFFFAOYSA-N
XLogP3.24
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-2-acetyl-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155866614
(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155866711
(4S,5S)-4-(2-methylpyrazol-3-yl)-2-(5-methylthiophene-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
CID 171694736
(4S,5S)-2-(furan-2-ylmethyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
CID 155862124
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124893271
(4S,5S)-2-(5-methylfuran-2-carbonyl)-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155866731
(5R)-9-(2-methylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490097
9-(2-methylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131645726
(3aS,6aR)-2-methyl-1'-(pyridine-3-carbonyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 155901515
2-(furan-2-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45233209
(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687799
9-(1-propan-2-ylimidazol-4-yl)-2,7-bis(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131672381

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (CID 131681869) is 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is CC(C)n1nccc1C1CN(C(=O)c2cc[nH]c2)CC12CCCN(Cc1cccnc1)C2=O.
What is the InChIKey of 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is XLALWMGJPLTWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-18(2)31-22(7-11-28-31)21-16-30(23(32)20-6-10-27-14-20)17-25(21)8-4-12-29(24(25)33)15-19-5-3-9-26-13-19/h3,5-7,9-11,13-14,18,21,27H,4,8,12,15-17H2,1-2H3.
What are the key properties of 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 446.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2-(1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 131681869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).