2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C18H31N5O2 — CID 46999670

IUPAC2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)N3CCN(C)CC3)CC2)C(=O)N1
InChIInChI=1S/C18H31N5O2/c1-14(2)4-5-15-19-16(24)18(20-15)6-8-22(9-7-18)17(25)23-12-10-21(3)11-13-23/h14H,4-13H2,1-3H3,(H,19,20,24)
InChIKeyMIMWJTWNPIKMLL-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.15
Rot. Bonds3

About 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 46999670) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID46999670
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN(C(=O)N3CCN(C)CC3)CC2)C(=O)N1
InChIInChI=1S/C18H31N5O2/c1-14(2)4-5-15-19-16(24)18(20-15)6-8-22(9-7-18)17(25)23-12-10-21(3)11-13-23/h14H,4-13H2,1-3H3,(H,19,20,24)
InChIKeyMIMWJTWNPIKMLL-UHFFFAOYSA-N
XLogP1.15
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 46999670) is 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)CCC1=NC2(CCN(C(=O)N3CCN(C)CC3)CC2)C(=O)N1.
What is the InChIKey of 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is MIMWJTWNPIKMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14(2)4-5-15-19-16(24)18(20-15)6-8-22(9-7-18)17(25)23-12-10-21(3)11-13-23/h14H,4-13H2,1-3H3,(H,19,20,24).
What are the key properties of 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 349.48 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 46999670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).