2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone

C30H31N5O4 — CID 170343311

About 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 170343311) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone
• PubChem CID: 170343311
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone
• SMILES: C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCCO3)C2(C)C
• InChI: InChI=1S/C30H31N5O4/c1-18-17-37-12-11-34(18)28-22-16-35(29(36)19-7-8-24-25(15-19)39-14-13-38-24)30(2,3)26(22)32-27(33-28)21-5-4-6-23-20(21)9-10-31-23/h4-10,15,18,31H,11-14,16-17H2,1-3H3/t18-/m1/s1
• InChIKey: DZQIIYYJVYOVLX-GOSISDBHSA-N
• XLogP: 4.51
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 170343311) is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone is C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCCO3)C2(C)C.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The InChIKey is DZQIIYYJVYOVLX-GOSISDBHSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-18-17-37-12-11-34(18)28-22-16-35(29(36)19-7-8-24-25(15-19)39-14-13-38-24)30(2,3)26(22)32-27(33-28)21-5-4-6-23-20(21)9-10-31-23/h4-10,15,18,31H,11-14,16-17H2,1-3H3/t18-/m1/s1.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 525.61 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 170343311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).