6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one

C17H26N4O2 — CID 95585977

IUPAC6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESC[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1
InChIInChI=1S/C17H26N4O2/c1-12-6-7-13(2)21(12)14-5-4-10-20(11-14)17(23)15-8-9-16(22)19(3)18-15/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyIEHYCYJZGQZPHY-HZSPNIEDSA-N
MW318.42 g/mol
LogP1.26
Rot. Bonds2

About 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one

6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one (PubChem CID 95585977) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
PubChem CID95585977
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESC[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1
InChIInChI=1S/C17H26N4O2/c1-12-6-7-13(2)21(12)14-5-4-10-20(11-14)17(23)15-8-9-16(22)19(3)18-15/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyIEHYCYJZGQZPHY-HZSPNIEDSA-N
XLogP1.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one (CID 95585977) is 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one is C[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1.
What is the InChIKey of 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The InChIKey is IEHYCYJZGQZPHY-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-6-7-13(2)21(12)14-5-4-10-20(11-14)17(23)15-8-9-16(22)19(3)18-15/h8-9,12-14H,4-7,10-11H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 95585977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).