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

C13H16N4O — CID 95971166

IUPAC6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(N2C[C@H]3CC=CC[C@H]3C2)nn1
InChIInChI=1S/C13H16N4O/c14-13(18)11-5-6-12(16-15-11)17-7-9-3-1-2-4-10(9)8-17/h1-2,5-6,9-10H,3-4,7-8H2,(H2,14,18)/t9-,10+
InChIKeyLPXTWNCWSPKBJK-AOOOYVTPSA-N
MW244.30 g/mol
LogP0.98
Rot. Bonds2

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

6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide (PubChem CID 95971166) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide
PubChem CID95971166
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(N2C[C@H]3CC=CC[C@H]3C2)nn1
InChIInChI=1S/C13H16N4O/c14-13(18)11-5-6-12(16-15-11)17-7-9-3-1-2-4-10(9)8-17/h1-2,5-6,9-10H,3-4,7-8H2,(H2,14,18)/t9-,10+
InChIKeyLPXTWNCWSPKBJK-AOOOYVTPSA-N
XLogP0.98
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide?
The IUPAC name of 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide (CID 95971166) is 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide is NC(=O)c1ccc(N2C[C@H]3CC=CC[C@H]3C2)nn1.
What is the InChIKey of 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide?
The InChIKey is LPXTWNCWSPKBJK-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16N4O/c14-13(18)11-5-6-12(16-15-11)17-7-9-3-1-2-4-10(9)8-17/h1-2,5-6,9-10H,3-4,7-8H2,(H2,14,18)/t9-,10+.
What are the key properties of 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide?
6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 95971166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).