[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

C18H28N4O — CID 26220935

IUPAC[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCCCC1)C2
InChIInChI=1S/C18H28N4O/c1-20-16-8-7-14(21-9-3-2-4-10-21)13-15(16)17(19-20)18(23)22-11-5-6-12-22/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyMFHDEMIRZFOCQM-AWEZNQCLSA-N
MW316.45 g/mol
LogP2.00
Rot. Bonds2

About [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 26220935) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID26220935
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCCCC1)C2
InChIInChI=1S/C18H28N4O/c1-20-16-8-7-14(21-9-3-2-4-10-21)13-15(16)17(19-20)18(23)22-11-5-6-12-22/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyMFHDEMIRZFOCQM-AWEZNQCLSA-N
XLogP2.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (CID 26220935) is [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCCCC1)C2.
What is the InChIKey of [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MFHDEMIRZFOCQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N4O/c1-20-16-8-7-14(21-9-3-2-4-10-21)13-15(16)17(19-20)18(23)22-11-5-6-12-22/h14H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 316.45 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 26220935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).