8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one

C18H29N5O2 — CID 131662714

IUPAC8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one
SMILESCC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CCCC(=O)N2)C1
InChIInChI=1S/C18H29N5O2/c1-14(2)17(25)23-8-7-22(11-15-9-19-21(3)10-15)12-18(13-23)6-4-5-16(24)20-18/h9-10,14H,4-8,11-13H2,1-3H3,(H,20,24)
InChIKeyUVWQBACQPYJHDR-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.76
Rot. Bonds3

About 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one

8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one (PubChem CID 131662714) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one.

Molecular Properties

Compound Name8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one
PubChem CID131662714
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one
SMILESCC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CCCC(=O)N2)C1
InChIInChI=1S/C18H29N5O2/c1-14(2)17(25)23-8-7-22(11-15-9-19-21(3)10-15)12-18(13-23)6-4-5-16(24)20-18/h9-10,14H,4-8,11-13H2,1-3H3,(H,20,24)
InChIKeyUVWQBACQPYJHDR-UHFFFAOYSA-N
XLogP0.76
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one?
The IUPAC name of 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one (CID 131662714) is 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one.
What is the SMILES notation for 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one?
The canonical SMILES for 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one is CC(C)C(=O)N1CCN(Cc2cnn(C)c2)CC2(CCCC(=O)N2)C1.
What is the InChIKey of 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one?
The InChIKey is UVWQBACQPYJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14(2)17(25)23-8-7-22(11-15-9-19-21(3)10-15)12-18(13-23)6-4-5-16(24)20-18/h9-10,14H,4-8,11-13H2,1-3H3,(H,20,24).
What are the key properties of 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one?
8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one has a molecular weight of 347.46 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropanoyl)-11-[(1-methylpyrazol-4-yl)methyl]-1,8,11-triazaspiro[5.6]dodecan-2-one is sourced from PubChem (CID 131662714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).