2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C21H28N6O — CID 74246882

IUPAC2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C)c(CN2CCC3(CC2)N=C(N(C)C)NC3=O)c(-n2cccn2)c1
InChIInChI=1S/C21H28N6O/c1-15-12-16(2)17(18(13-15)27-9-5-8-22-27)14-26-10-6-21(7-11-26)19(28)23-20(24-21)25(3)4/h5,8-9,12-13H,6-7,10-11,14H2,1-4H3,(H,23,24,28)
InChIKeyQFVVUNSHAPBVSZ-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.87
Rot. Bonds3

About 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 74246882) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID74246882
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C)c(CN2CCC3(CC2)N=C(N(C)C)NC3=O)c(-n2cccn2)c1
InChIInChI=1S/C21H28N6O/c1-15-12-16(2)17(18(13-15)27-9-5-8-22-27)14-26-10-6-21(7-11-26)19(28)23-20(24-21)25(3)4/h5,8-9,12-13H,6-7,10-11,14H2,1-4H3,(H,23,24,28)
InChIKeyQFVVUNSHAPBVSZ-UHFFFAOYSA-N
XLogP1.87
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 74246882) is 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C)c(CN2CCC3(CC2)N=C(N(C)C)NC3=O)c(-n2cccn2)c1.
What is the InChIKey of 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is QFVVUNSHAPBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-15-12-16(2)17(18(13-15)27-9-5-8-22-27)14-26-10-6-21(7-11-26)19(28)23-20(24-21)25(3)4/h5,8-9,12-13H,6-7,10-11,14H2,1-4H3,(H,23,24,28).
What are the key properties of 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 380.50 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 74246882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).