3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one

C27H28N6O3 — CID 70994008

About 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one

3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one (PubChem CID 70994008) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one
• PubChem CID: 70994008
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one
• SMILES: Cc1cccc2cc(CN3N=C(c4cccc(O)c4)C4C(N)=NC=NC43)n(C3CCOCC3)c(=O)c12
• InChI: InChI=1S/C27H28N6O3/c1-16-4-2-5-17-12-20(33(27(35)22(16)17)19-8-10-36-11-9-19)14-32-26-23(25(28)29-15-30-26)24(31-32)18-6-3-7-21(34)13-18/h2-7,12-13,15,19,23,26,34H,8-11,14H2,1H3,(H2,28,29,30)
• InChIKey: LXZOSIXGWNNZOL-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one (CID 70994008) is 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one is Cc1cccc2cc(CN3N=C(c4cccc(O)c4)C4C(N)=NC=NC43)n(C3CCOCC3)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

The InChIKey is LXZOSIXGWNNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-16-4-2-5-17-12-20(33(27(35)22(16)17)19-8-10-36-11-9-19)14-32-26-23(25(28)29-15-30-26)24(31-32)18-6-3-7-21(34)13-18/h2-7,12-13,15,19,23,26,34H,8-11,14H2,1H3,(H2,28,29,30).

What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one?

3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one has a molecular weight of 484.56 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(3-hydroxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(oxan-4-yl)isoquinolin-1-one is sourced from PubChem (CID 70994008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).