6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide

C14H18N4O — CID 96566216

IUPAC6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(N2C[C@H]3CC=CC[C@H]3C2)nn1
InChIInChI=1S/C14H18N4O/c1-15-14(19)12-6-7-13(17-16-12)18-8-10-4-2-3-5-11(10)9-18/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,15,19)/t10-,11+
InChIKeyABYKTJUYCIPQAI-PHIMTYICSA-N
MW258.32 g/mol
LogP1.24
Rot. Bonds2

About 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide

6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide (PubChem CID 96566216) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide
PubChem CID96566216
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(N2C[C@H]3CC=CC[C@H]3C2)nn1
InChIInChI=1S/C14H18N4O/c1-15-14(19)12-6-7-13(17-16-12)18-8-10-4-2-3-5-11(10)9-18/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,15,19)/t10-,11+
InChIKeyABYKTJUYCIPQAI-PHIMTYICSA-N
XLogP1.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide 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

6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide
CID 95971166
6-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide
CID 95971169
6-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylpyridazine-3-carboxamide
CID 133329265
N-methyl-6-(2-methylthiomorpholin-4-yl)pyridazine-3-carboxamide
CID 133329365
N-methyl-6-(3-phenylpyrrolidin-1-yl)pyridazine-3-carboxamide
CID 133342994
6-[2-(1-aminoethyl)morpholin-4-yl]-N-methylpyridazine-3-carboxamide
CID 115315974
6-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-methylpyridazine-3-carboxamide
CID 133356029
methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate
CID 129497824
2-(6-methylsulfanylpyridazin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322916
N-methyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazine-3-carboxamide
CID 133458571
6-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-N-methylpyridazine-3-carboxamide
CID 128978326
6-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-N-methylpyridazine-3-carboxamide
CID 133339812

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide (CID 96566216) is 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide is CNC(=O)c1ccc(N2C[C@H]3CC=CC[C@H]3C2)nn1.
What is the InChIKey of 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide?
The InChIKey is ABYKTJUYCIPQAI-PHIMTYICSA-N. The full InChI is InChI=1S/C14H18N4O/c1-15-14(19)12-6-7-13(17-16-12)18-8-10-4-2-3-5-11(10)9-18/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,15,19)/t10-,11+.
What are the key properties of 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide?
6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 96566216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).