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

C14H21N3O3 — CID 95150405

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C14H21N3O3/c1-9-4-3-5-11(10(9)2)15-13(19)8-17-14(20)7-6-12(18)16-17/h6-7,9-11H,3-5,8H2,1-2H3,(H,15,19)(H,16,18)/t9-,10-,11+/m1/s1
InChIKeyPQWPDQWFFSWUMH-MXWKQRLJSA-N
MW279.34 g/mol
LogP0.48
Rot. Bonds3

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

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide (PubChem CID 95150405) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
PubChem CID95150405
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C14H21N3O3/c1-9-4-3-5-11(10(9)2)15-13(19)8-17-14(20)7-6-12(18)16-17/h6-7,9-11H,3-5,8H2,1-2H3,(H,15,19)(H,16,18)/t9-,10-,11+/m1/s1
InChIKeyPQWPDQWFFSWUMH-MXWKQRLJSA-N
XLogP0.48
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(aminomethyl)-5-ethylcyclohexyl]-1H-pyridazine-3,6-dione
CID 43329385
2-[2-(aminomethyl)-5-propylcyclohexyl]-1H-pyridazine-3,6-dione
CID 43428549
2-[2-(aminomethyl)-5-methylcyclohexyl]-1H-pyridazine-3,6-dione
CID 43428550
2-[2-(aminomethyl)cyclohexyl]-1H-pyridazine-3,6-dione
CID 43428552
2-[2-(aminomethyl)-5-(2-methylbutan-2-yl)cyclohexyl]-1H-pyridazine-3,6-dione
CID 43428553
2-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1H-pyridazine-3,6-dione
CID 43428554
N-(2,3-dimethylcyclohexyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 53513193
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(3-methylcyclohexyl)acetamide
CID 71896162
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 95150407
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 97092033
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(1S,3S)-3-methylcyclohexyl]acetamide
CID 97092034
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(1R,3R)-3-methylcyclohexyl]acetamide
CID 97092035

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide (CID 95150405) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
The InChIKey is PQWPDQWFFSWUMH-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-4-3-5-11(10(9)2)15-13(19)8-17-14(20)7-6-12(18)16-17/h6-7,9-11H,3-5,8H2,1-2H3,(H,15,19)(H,16,18)/t9-,10-,11+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide has a molecular weight of 279.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide is sourced from PubChem (CID 95150405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).