3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one

C28H25N5O3 — CID 130306768

IUPAC3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
SMILESCOc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(C)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C28H25N5O3/c1-17-8-7-9-20-14-21(33(28(35)25(17)20)23-10-5-6-11-24(23)36-4)15-32-27-26(19(3)29-16-30-27)22(31-32)13-12-18(2)34/h5-11,14,16,18,34H,15H2,1-4H3/t18-/m1/s1
InChIKeyBTEWYMXYMVFHKT-GOSISDBHSA-N
MW479.54 g/mol
LogP3.54
Rot. Bonds4

About 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one

3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (PubChem CID 130306768) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
PubChem CID130306768
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
SMILESCOc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(C)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C28H25N5O3/c1-17-8-7-9-20-14-21(33(28(35)25(17)20)23-10-5-6-11-24(23)36-4)15-32-27-26(19(3)29-16-30-27)22(31-32)13-12-18(2)34/h5-11,14,16,18,34H,15H2,1-4H3/t18-/m1/s1
InChIKeyBTEWYMXYMVFHKT-GOSISDBHSA-N
XLogP3.54
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (CID 130306768) is 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is COc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(C)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
The InChIKey is BTEWYMXYMVFHKT-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-17-8-7-9-20-14-21(33(28(35)25(17)20)23-10-5-6-11-24(23)36-4)15-32-27-26(19(3)29-16-30-27)22(31-32)13-12-18(2)34/h5-11,14,16,18,34H,15H2,1-4H3/t18-/m1/s1.
What are the key properties of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?
3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one has a molecular weight of 479.54 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 130306768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).