2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one

C16H28N4O — CID 106708466

IUPAC2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCC(C)(CN)CCCCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C16H28N4O/c1-16(2,13-17)7-3-4-10-20-15(21)11-14(12-18-20)19-8-5-6-9-19/h11-12H,3-10,13,17H2,1-2H3
InChIKeyKIHIUVXBMRQPMJ-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.00
Rot. Bonds7

About 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one

2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 106708466) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID106708466
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCC(C)(CN)CCCCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C16H28N4O/c1-16(2,13-17)7-3-4-10-20-15(21)11-14(12-18-20)19-8-5-6-9-19/h11-12H,3-10,13,17H2,1-2H3
InChIKeyKIHIUVXBMRQPMJ-UHFFFAOYSA-N
XLogP2.00
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}butanamide
CID 70713223
5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}hexanamide
CID 70729547
N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-propylpentanamide
CID 70732888
N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}hexanamide
CID 70739005
4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}pentanamide
CID 70742377
3-(1-methylcyclopropyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}propanamide
CID 70755397
2,2-dimethyl-N-[[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]butanamide
CID 96365936
2,2-dimethyl-N-[[(3R)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]butanamide
CID 96365937
5-methyl-N-[[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]hexanamide
CID 96382087
5-methyl-N-[[(3R)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]hexanamide
CID 96382088
N-[[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-2-propylpentanamide
CID 96383014
N-[[(3R)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-2-propylpentanamide
CID 96383015

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one (CID 106708466) is 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one is CC(C)(CN)CCCCn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is KIHIUVXBMRQPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-16(2,13-17)7-3-4-10-20-15(21)11-14(12-18-20)19-8-5-6-9-19/h11-12H,3-10,13,17H2,1-2H3.
What are the key properties of 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one?
2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 292.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5,5-dimethylhexyl)-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 106708466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).