methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate

C14H19N3O2 — CID 100899631

IUPACmethyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC[C@@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C14H19N3O2/c1-19-14(18)11-6-7-13(16-15-11)17-9-8-10-4-2-3-5-12(10)17/h6-7,10,12H,2-5,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyRDYTWCMENGFHQI-CMPLNLGQSA-N
MW261.32 g/mol
LogP2.03
Rot. Bonds2

About methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate

methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate (PubChem CID 100899631) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate
PubChem CID100899631
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC[C@@H]3CCCC[C@H]32)nn1
InChIInChI=1S/C14H19N3O2/c1-19-14(18)11-6-7-13(16-15-11)17-9-8-10-4-2-3-5-12(10)17/h6-7,10,12H,2-5,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyRDYTWCMENGFHQI-CMPLNLGQSA-N
XLogP2.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate with MolForge

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Related Compounds

2-[1-(6-methoxycarbonylpyridazin-3-yl)pyrrolidin-2-yl]acetic acid
CID 61371685
methyl 6-(4-cyclohexyloxypiperidin-1-yl)pyridazine-3-carboxylate
CID 133278361
methyl 6-(2-cyclopentylpyrrolidin-1-yl)pyrazine-2-carboxylate
CID 66450885
methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate
CID 129497824
methyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridazine-3-carboxylate
CID 133269783
1-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazin-3-yl]-N-methylmethanamine
CID 82751652
methyl 6-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 133281007
1-(6-methoxycarbonylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
CID 63031839
methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 60979698
methyl 6-morpholin-4-ylpyridazine-3-carboxylate
CID 121206139
methyl 6-thiomorpholin-4-ylpyridazine-3-carboxylate
CID 75415769
methyl 6-[3-(1-hydroxyethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 133397967

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate (CID 100899631) is methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2CC[C@@H]3CCCC[C@H]32)nn1.
What is the InChIKey of methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate?
The InChIKey is RDYTWCMENGFHQI-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-19-14(18)11-6-7-13(16-15-11)17-9-8-10-4-2-3-5-12(10)17/h6-7,10,12H,2-5,8-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate?
methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 100899631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).