6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H17N5O2 — CID 135965607

IUPAC6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc2c(c1)CCN2Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C16H17N5O2/c1-20-15-12(8-17-20)16(22)19-14(18-15)9-21-6-5-10-7-11(23-2)3-4-13(10)21/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,22)
InChIKeyCNHDWTSMYFGXTQ-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.23
Rot. Bonds3

About 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135965607) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135965607
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc2c(c1)CCN2Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C16H17N5O2/c1-20-15-12(8-17-20)16(22)19-14(18-15)9-21-6-5-10-7-11(23-2)3-4-13(10)21/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,22)
InChIKeyCNHDWTSMYFGXTQ-UHFFFAOYSA-N
XLogP1.23
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135965607) is 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc2c(c1)CCN2Cc1nc2c(cnn2C)c(=O)[nH]1.
What is the InChIKey of 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CNHDWTSMYFGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-20-15-12(8-17-20)16(22)19-14(18-15)9-21-6-5-10-7-11(23-2)3-4-13(10)21/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,22).
What are the key properties of 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 311.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-2,3-dihydroindol-1-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135965607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).