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

C19H31N5O2 — CID 118744248

IUPAC2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C19H31N5O2/c1-5-23-13-19(8-17(23)25)12-22(11-16-9-20-21(4)10-16)6-7-24(14-19)18(26)15(2)3/h9-10,15H,5-8,11-14H2,1-4H3
InChIKeyHSCIHEPZDNYMLP-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.96
Rot. Bonds4

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

2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 118744248) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID118744248
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C19H31N5O2/c1-5-23-13-19(8-17(23)25)12-22(11-16-9-20-21(4)10-16)6-7-24(14-19)18(26)15(2)3/h9-10,15H,5-8,11-14H2,1-4H3
InChIKeyHSCIHEPZDNYMLP-UHFFFAOYSA-N
XLogP0.96
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one (CID 118744248) is 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one is CCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)C(C)C)C2.
What is the InChIKey of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is HSCIHEPZDNYMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-5-23-13-19(8-17(23)25)12-22(11-16-9-20-21(4)10-16)6-7-24(14-19)18(26)15(2)3/h9-10,15H,5-8,11-14H2,1-4H3.
What are the key properties of 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one?
2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 361.49 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(2-methylpropanoyl)-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 118744248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).