(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one

C17H24N6O — CID 97469828

IUPAC(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc([C@@H]2CC(=O)NC23CCN(Cc2nccn2C)CC3)cn1
InChIInChI=1S/C17H24N6O/c1-21-8-5-18-15(21)12-23-6-3-17(4-7-23)14(9-16(24)20-17)13-10-19-22(2)11-13/h5,8,10-11,14H,3-4,6-7,9,12H2,1-2H3,(H,20,24)/t14-/m0/s1
InChIKeyIBIBQAGBTMKLOA-AWEZNQCLSA-N
MW328.42 g/mol
LogP0.79
Rot. Bonds3

About (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one

(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 97469828) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
PubChem CID97469828
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc([C@@H]2CC(=O)NC23CCN(Cc2nccn2C)CC3)cn1
InChIInChI=1S/C17H24N6O/c1-21-8-5-18-15(21)12-23-6-3-17(4-7-23)14(9-16(24)20-17)13-10-19-22(2)11-13/h5,8,10-11,14H,3-4,6-7,9,12H2,1-2H3,(H,20,24)/t14-/m0/s1
InChIKeyIBIBQAGBTMKLOA-AWEZNQCLSA-N
XLogP0.79
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-8-[(1-methylimidazol-2-yl)methyl]-4-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469969
(4R)-8-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469769
(4S)-4-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97384106
8-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 131639081
4-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one
CID 131650251
(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469882
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155851559
4-(1-methylpyrazol-4-yl)-8-(1-methylpyrrole-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131640370
(4S)-4-(1-methylpyrazol-4-yl)-8-(pyrazine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97391794
4-(1-methylpyrazol-4-yl)-8-(2-pyridin-2-ylacetyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118743353
(4S)-8-(5-methyl-1,2-oxazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469866
1-methyl-8-[(1-methylimidazol-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 131654285

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one (CID 97469828) is (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one is Cn1cc([C@@H]2CC(=O)NC23CCN(Cc2nccn2C)CC3)cn1.
What is the InChIKey of (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is IBIBQAGBTMKLOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N6O/c1-21-8-5-18-15(21)12-23-6-3-17(4-7-23)14(9-16(24)20-17)13-10-19-22(2)11-13/h5,8,10-11,14H,3-4,6-7,9,12H2,1-2H3,(H,20,24)/t14-/m0/s1.
What are the key properties of (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 328.42 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 97469828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).