2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one

C20H34N4O — CID 96576907

IUPAC2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CC[C@@H](CNC3CC(C)(C)CC(C)(C)C3)C2)cc1=O
InChIInChI=1S/C20H34N4O/c1-19(2)9-16(10-20(3,4)14-19)21-11-15-6-7-24(13-15)17-8-18(25)23(5)22-12-17/h8,12,15-16,21H,6-7,9-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyWXXPWOVOKWXJDR-HNNXBMFYSA-N
MW346.52 g/mol
LogP2.80
Rot. Bonds4

About 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one

2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one (PubChem CID 96576907) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one
PubChem CID96576907
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CC[C@@H](CNC3CC(C)(C)CC(C)(C)C3)C2)cc1=O
InChIInChI=1S/C20H34N4O/c1-19(2)9-16(10-20(3,4)14-19)21-11-15-6-7-24(13-15)17-8-18(25)23(5)22-12-17/h8,12,15-16,21H,6-7,9-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyWXXPWOVOKWXJDR-HNNXBMFYSA-N
XLogP2.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one (CID 96576907) is 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one is Cn1ncc(N2CC[C@@H](CNC3CC(C)(C)CC(C)(C)C3)C2)cc1=O.
What is the InChIKey of 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
The InChIKey is WXXPWOVOKWXJDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-19(2)9-16(10-20(3,4)14-19)21-11-15-6-7-24(13-15)17-8-18(25)23(5)22-12-17/h8,12,15-16,21H,6-7,9-11,13-14H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one?
2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one has a molecular weight of 346.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3S)-3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]pyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 96576907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).