N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide

C16H26N4O3 — CID 94028833

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C16H26N4O3/c1-12-8-13(2)10-19(9-12)7-3-6-17-15(22)11-20-16(23)5-4-14(21)18-20/h4-5,12-13H,3,6-11H2,1-2H3,(H,17,22)(H,18,21)/t12-,13+
InChIKeyVFDBBCALHWJBOJ-BETUJISGSA-N
MW322.41 g/mol
LogP0.02
Rot. Bonds6

About N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide (PubChem CID 94028833) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
PubChem CID94028833
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
SMILESC[C@@H]1C[C@H](C)CN(CCCNC(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C16H26N4O3/c1-12-8-13(2)10-19(9-12)7-3-6-17-15(22)11-20-16(23)5-4-14(21)18-20/h4-5,12-13H,3,6-11H2,1-2H3,(H,17,22)(H,18,21)/t12-,13+
InChIKeyVFDBBCALHWJBOJ-BETUJISGSA-N
XLogP0.02
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
CID 56702846
2-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 45819178
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 45827427
N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 53499042
N-[[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 53500255
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 53507063
2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-(3-methylpiperidin-1-yl)ethyl]acetamide
CID 56720919
1-[2-(3,9-Diazaspiro[5.5]undec-3-yl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione hydrochloride
CID 56876225
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 94028834
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 94028835
N-[[(3R)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 94182651
N-[[(3S)-1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 94182652

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide (CID 94028833) is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide is C[C@@H]1C[C@H](C)CN(CCCNC(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
The InChIKey is VFDBBCALHWJBOJ-BETUJISGSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-12-8-13(2)10-19(9-12)7-3-6-17-15(22)11-20-16(23)5-4-14(21)18-20/h4-5,12-13H,3,6-11H2,1-2H3,(H,17,22)(H,18,21)/t12-,13+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide has a molecular weight of 322.41 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide is sourced from PubChem (CID 94028833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).