6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H21N5O — CID 136820821

IUPAC6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CC[C@H]4CCCC[C@@H]43)nc21
InChIInChI=1S/C15H21N5O/c1-19-14-11(8-16-19)15(21)18-13(17-14)9-20-7-6-10-4-2-3-5-12(10)20/h8,10,12H,2-7,9H2,1H3,(H,17,18,21)/t10-,12+/m1/s1
InChIKeyDISUQWGGJGWKIE-PWSUYJOCSA-N
MW287.37 g/mol
LogP1.42
Rot. Bonds2

About 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136820821) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136820821
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CC[C@H]4CCCC[C@@H]43)nc21
InChIInChI=1S/C15H21N5O/c1-19-14-11(8-16-19)15(21)18-13(17-14)9-20-7-6-10-4-2-3-5-12(10)20/h8,10,12H,2-7,9H2,1H3,(H,17,18,21)/t10-,12+/m1/s1
InChIKeyDISUQWGGJGWKIE-PWSUYJOCSA-N
XLogP1.42
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136820821) is 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(CN3CC[C@H]4CCCC[C@@H]43)nc21.
What is the InChIKey of 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DISUQWGGJGWKIE-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H21N5O/c1-19-14-11(8-16-19)15(21)18-13(17-14)9-20-7-6-10-4-2-3-5-12(10)20/h8,10,12H,2-7,9H2,1H3,(H,17,18,21)/t10-,12+/m1/s1.
What are the key properties of 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 287.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136820821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).