4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile

C21H27N5O2 — CID 72853756

IUPAC4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1noc(C)c1CN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)CC1=O
InChIInChI=1S/C21H27N5O2/c1-15-19(16(2)28-23-15)13-26-14-21(9-20(26)27)4-6-25(7-5-21)12-17-8-18(10-22)24(3)11-17/h8,11H,4-7,9,12-14H2,1-3H3
InChIKeyAMKBHNGXOIYLKO-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.52
Rot. Bonds4

About 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile

4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 72853756) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID72853756
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1noc(C)c1CN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)CC1=O
InChIInChI=1S/C21H27N5O2/c1-15-19(16(2)28-23-15)13-26-14-21(9-20(26)27)4-6-25(7-5-21)12-17-8-18(10-22)24(3)11-17/h8,11H,4-7,9,12-14H2,1-3H3
InChIKeyAMKBHNGXOIYLKO-UHFFFAOYSA-N
XLogP2.52
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72886185
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 72931062
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72919828
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374214
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374212
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131657386
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131648152
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97399153
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-ethylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97399170
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 134077860
8-[6-(dimethylamino)pyrimidin-4-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72837459
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72940901

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile (CID 72853756) is 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile is Cc1noc(C)c1CN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)CC1=O.
What is the InChIKey of 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is AMKBHNGXOIYLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-19(16(2)28-23-15)13-26-14-21(9-20(26)27)4-6-25(7-5-21)12-17-8-18(10-22)24(3)11-17/h8,11H,4-7,9,12-14H2,1-3H3.
What are the key properties of 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 381.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 72853756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).