4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid

C16H26N4O3 — CID 68665753

IUPAC4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid
SMILESCCN1C(=O)C2(CCCN(C3CCN(C(=O)O)CC3)C2)N=C1C
InChIInChI=1S/C16H26N4O3/c1-3-20-12(2)17-16(14(20)21)7-4-8-19(11-16)13-5-9-18(10-6-13)15(22)23/h13H,3-11H2,1-2H3,(H,22,23)
InChIKeyBSPBITXNANBEQT-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.24
Rot. Bonds2

About 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid

4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid (PubChem CID 68665753) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid
PubChem CID68665753
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid
SMILESCCN1C(=O)C2(CCCN(C3CCN(C(=O)O)CC3)C2)N=C1C
InChIInChI=1S/C16H26N4O3/c1-3-20-12(2)17-16(14(20)21)7-4-8-19(11-16)13-5-9-18(10-6-13)15(22)23/h13H,3-11H2,1-2H3,(H,22,23)
InChIKeyBSPBITXNANBEQT-UHFFFAOYSA-N
XLogP1.24
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid (CID 68665753) is 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid is CCN1C(=O)C2(CCCN(C3CCN(C(=O)O)CC3)C2)N=C1C.
What is the InChIKey of 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid?
The InChIKey is BSPBITXNANBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-3-20-12(2)17-16(14(20)21)7-4-8-19(11-16)13-5-9-18(10-6-13)15(22)23/h13H,3-11H2,1-2H3,(H,22,23).
What are the key properties of 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid?
4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68665753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).