2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one

C16H26N4O2 — CID 96513051

IUPAC2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one
SMILESCCCCn1nc(C(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)ccc1=O
InChIInChI=1S/C16H26N4O2/c1-5-6-9-20-15(21)8-7-13(17-20)16(22)19-10-12(2)14(11-19)18(3)4/h7-8,12,14H,5-6,9-11H2,1-4H3/t12-,14+/m0/s1
InChIKeyJXYQOZFVYIBLSG-GXTWGEPZSA-N
MW306.41 g/mol
LogP1.07
Rot. Bonds5

About 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one

2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one (PubChem CID 96513051) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one
PubChem CID96513051
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one
SMILESCCCCn1nc(C(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)ccc1=O
InChIInChI=1S/C16H26N4O2/c1-5-6-9-20-15(21)8-7-13(17-20)16(22)19-10-12(2)14(11-19)18(3)4/h7-8,12,14H,5-6,9-11H2,1-4H3/t12-,14+/m0/s1
InChIKeyJXYQOZFVYIBLSG-GXTWGEPZSA-N
XLogP1.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one (CID 96513051) is 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one is CCCCn1nc(C(=O)N2C[C@@H](N(C)C)[C@@H](C)C2)ccc1=O.
What is the InChIKey of 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one?
The InChIKey is JXYQOZFVYIBLSG-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-5-6-9-20-15(21)8-7-13(17-20)16(22)19-10-12(2)14(11-19)18(3)4/h7-8,12,14H,5-6,9-11H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one?
2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one has a molecular weight of 306.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 96513051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).