3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one

C26H42N4O3 — CID 164811223

IUPAC3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(CN2C=NN3CCCC3C2=O)C2(CCCC2)C1
InChIInChI=1S/C26H42N4O3/c1-20(16-21-8-3-2-4-9-21)23(31)28-15-13-26(33,25(17-28)11-5-6-12-25)18-29-19-27-30-14-7-10-22(30)24(29)32/h19-22,33H,2-18H2,1H3/t20-,22?,26+/m1/s1
InChIKeyMJTVTJWBNYACOV-GVHMNUMSSA-N
MW458.65 g/mol
LogP3.37
Rot. Bonds5

About 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 164811223) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID164811223
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(CN2C=NN3CCCC3C2=O)C2(CCCC2)C1
InChIInChI=1S/C26H42N4O3/c1-20(16-21-8-3-2-4-9-21)23(31)28-15-13-26(33,25(17-28)11-5-6-12-25)18-29-19-27-30-14-7-10-22(30)24(29)32/h19-22,33H,2-18H2,1H3/t20-,22?,26+/m1/s1
InChIKeyMJTVTJWBNYACOV-GVHMNUMSSA-N
XLogP3.37
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 164811223) is 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(CN2C=NN3CCCC3C2=O)C2(CCCC2)C1.
What is the InChIKey of 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MJTVTJWBNYACOV-GVHMNUMSSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-20(16-21-8-3-2-4-9-21)23(31)28-15-13-26(33,25(17-28)11-5-6-12-25)18-29-19-27-30-14-7-10-22(30)24(29)32/h19-22,33H,2-18H2,1H3/t20-,22?,26+/m1/s1.
What are the key properties of 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 458.65 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10R)-7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 164811223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).