3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H38N6O2 — CID 26144350

IUPAC3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1c(CN2CCC3(CC2)C(=O)N(CCN(C)C)C(=O)N3CCC(C)C)cnn1C
InChIInChI=1S/C22H38N6O2/c1-17(2)7-10-28-21(30)27(14-13-24(4)5)20(29)22(28)8-11-26(12-9-22)16-19-15-23-25(6)18(19)3/h15,17H,7-14,16H2,1-6H3
InChIKeyCQMHCGQYPKQSLX-UHFFFAOYSA-N
MW418.59 g/mol
LogP1.94
Rot. Bonds8

About 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26144350) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26144350
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC Name3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1c(CN2CCC3(CC2)C(=O)N(CCN(C)C)C(=O)N3CCC(C)C)cnn1C
InChIInChI=1S/C22H38N6O2/c1-17(2)7-10-28-21(30)27(14-13-24(4)5)20(29)22(28)8-11-26(12-9-22)16-19-15-23-25(6)18(19)3/h15,17H,7-14,16H2,1-6H3
InChIKeyCQMHCGQYPKQSLX-UHFFFAOYSA-N
XLogP1.94
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26144350) is 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1c(CN2CCC3(CC2)C(=O)N(CCN(C)C)C(=O)N3CCC(C)C)cnn1C.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CQMHCGQYPKQSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2/c1-17(2)7-10-28-21(30)27(14-13-24(4)5)20(29)22(28)8-11-26(12-9-22)16-19-15-23-25(6)18(19)3/h15,17H,7-14,16H2,1-6H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 418.59 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26144350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).