2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one

C18H29N5O2 — CID 118743817

IUPAC2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CC(=O)N(C)C2)C1
InChIInChI=1S/C18H29N5O2/c1-14(2)17(25)23-6-5-22(10-15-8-19-21(4)9-15)12-18(13-23)7-16(24)20(3)11-18/h8-9,14H,5-7,10-13H2,1-4H3
InChIKeyWMYBDPOOWXFBHT-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.57
Rot. Bonds3

About 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one

2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 118743817) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID118743817
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CC(=O)N(C)C2)C1
InChIInChI=1S/C18H29N5O2/c1-14(2)17(25)23-6-5-22(10-15-8-19-21(4)9-15)12-18(13-23)7-16(24)20(3)11-18/h8-9,14H,5-7,10-13H2,1-4H3
InChIKeyWMYBDPOOWXFBHT-UHFFFAOYSA-N
XLogP0.57
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one (CID 118743817) is 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one is CC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CC(=O)N(C)C2)C1.
What is the InChIKey of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is WMYBDPOOWXFBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14(2)17(25)23-6-5-22(10-15-8-19-21(4)9-15)12-18(13-23)7-16(24)20(3)11-18/h8-9,14H,5-7,10-13H2,1-4H3.
What are the key properties of 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 347.46 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-(2-methylpropanoyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 118743817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).